PubChemLite - 623935-03-5 (C29H23N5O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C)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/C29H23N5O2S/c1-18-9-10-19(2)24(15-18)26-21(17-33(31-26)22-7-5-4-6-8-22)16-25-28(35)34-29(37-25)30-27(32-34)20-11-13-23(36-3)14-12-20/h4-17H,1-3H3/b25-16-

InChIKey

SESZNSXPUADFBA-XYGWBWBKSA-N

Compound name

(5Z)-5-[[3-(2,5-dimethylphenyl)-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]+	506.16454	224.2
[M+Na]+	528.14648	238.8
[M-H]-	504.14998	238.9
[M+NH4]+	523.19108	231.8
[M+K]+	544.12042	229.7
[M+H-H2O]+	488.15452	214.5
[M+HCOO]-	550.15546	241.6
[M+CH3COO]-	564.17111	234.1
[M+Na-2H]-	526.13193	217.7
[M]+	505.15671	233.9
[M]-	505.15781	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.16454

224.2

[M+Na]+

528.14648

238.8

[M-H]-

504.14998

238.9

[M+NH4]+

523.19108

231.8

[M+K]+

544.12042

229.7

[M+H-H2O]+

488.15452

214.5

[M+HCOO]-

550.15546

241.6

[M+CH3COO]-

564.17111

234.1

[M+Na-2H]-

526.13193

217.7

[M]+

505.15671

233.9

[M]-

505.15781

233.9

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

623935-03-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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