PubChemLite - 623935-09-1 (C31H27N5O3S)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=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)C

InChI

InChI=1S/C31H27N5O3S/c1-4-16-39-26-15-12-22(17-20(26)2)28-23(19-35(33-28)24-8-6-5-7-9-24)18-27-30(37)36-31(40-27)32-29(34-36)21-10-13-25(38-3)14-11-21/h5-15,17-19H,4,16H2,1-3H3/b27-18-

InChIKey

BMHARFSRYJVIOV-IMRQLAEWSA-N

Compound name

(5Z)-2-(4-methoxyphenyl)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[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]+	550.19078	234.1
[M+Na]+	572.17272	247.1
[M-H]-	548.17622	248.4
[M+NH4]+	567.21732	239.7
[M+K]+	588.14666	238.6
[M+H-H2O]+	532.18076	224.0
[M+HCOO]-	594.18170	250.9
[M+CH3COO]-	608.19735	242.9
[M+Na-2H]-	570.15817	227.0
[M]+	549.18295	245.4
[M]-	549.18405	245.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.19078

234.1

[M+Na]+

572.17272

247.1

[M-H]-

548.17622

248.4

[M+NH4]+

567.21732

239.7

[M+K]+

588.14666

238.6

[M+H-H2O]+

532.18076

224.0

[M+HCOO]-

594.18170

250.9

[M+CH3COO]-

608.19735

242.9

[M+Na-2H]-

570.15817

227.0

[M]+

549.18295

245.4

[M]-

549.18405

245.4

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

623935-09-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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