PubChemLite - (5z)-5-{[3-(4-methoxy-3-methylphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-2-(4-methoxyphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one (C29H23N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2=NN(C=C2/C=C\3/C(=O)N4C(=NC(=N4)C5=CC=C(C=C5)OC)S3)C6=CC=CC=C6)OC

InChI

InChI=1S/C29H23N5O3S/c1-18-15-20(11-14-24(18)37-3)26-21(17-33(31-26)22-7-5-4-6-8-22)16-25-28(35)34-29(38-25)30-27(32-34)19-9-12-23(36-2)13-10-19/h4-17H,1-3H3/b25-16-

InChIKey

WBCUIBXYPTWAKF-XYGWBWBKSA-N

Compound name

(5Z)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	522.15944	226.4
[M+Na]+	544.14138	240.5
[M-H]-	520.14488	241.2
[M+NH4]+	539.18598	233.2
[M+K]+	560.11532	232.2
[M+H-H2O]+	504.14942	216.7
[M+HCOO]-	566.15036	244.0
[M+CH3COO]-	580.16601	236.1
[M+Na-2H]-	542.12683	220.3
[M]+	521.15161	237.3
[M]-	521.15271	237.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.15944

226.4

[M+Na]+

544.14138

240.5

[M-H]-

520.14488

241.2

[M+NH4]+

539.18598

233.2

[M+K]+

560.11532

232.2

[M+H-H2O]+

504.14942

216.7

[M+HCOO]-

566.15036

244.0

[M+CH3COO]-

580.16601

236.1

[M+Na-2H]-

542.12683

220.3

[M]+

521.15161

237.3

[M]-

521.15271

237.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(5z)-5-{[3-(4-methoxy-3-methylphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-2-(4-methoxyphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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