PubChemLite - 623935-04-6 (C33H31N5O3S)

Structural Information

Molecular Formula

SMILES

CCCCCCOC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N4C(=NC(=N4)C5=CC=C(C=C5)OC)S3)C6=CC=CC=C6

InChI

InChI=1S/C33H31N5O3S/c1-3-4-5-9-20-41-28-18-12-23(13-19-28)30-25(22-37(35-30)26-10-7-6-8-11-26)21-29-32(39)38-33(42-29)34-31(36-38)24-14-16-27(40-2)17-15-24/h6-8,10-19,21-22H,3-5,9,20H2,1-2H3/b29-21-

InChIKey

NZEXIWCKDBYBPI-ANYBSYGZSA-N

Compound name

(5Z)-5-[[3-(4-hexoxyphenyl)-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]+	578.22208	240.2
[M+Na]+	600.20402	251.4
[M-H]-	576.20752	253.7
[M+NH4]+	595.24862	244.4
[M+K]+	616.17796	242.6
[M+H-H2O]+	560.21206	229.4
[M+HCOO]-	622.21300	256.4
[M+CH3COO]-	636.22865	247.9
[M+Na-2H]-	598.18947	233.0
[M]+	577.21425	251.5
[M]-	577.21535	251.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.22208

240.2

[M+Na]+

600.20402

251.4

[M-H]-

576.20752

253.7

[M+NH4]+

595.24862

244.4

[M+K]+

616.17796

242.6

[M+H-H2O]+

560.21206

229.4

[M+HCOO]-

622.21300

256.4

[M+CH3COO]-

636.22865

247.9

[M+Na-2H]-

598.18947

233.0

[M]+

577.21425

251.5

[M]-

577.21535

251.5

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

623935-04-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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