PubChemLite - 623935-06-8 (C31H27N5O3S)

Structural Information

Molecular Formula

SMILES

CC(C)COC1=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/C31H27N5O3S/c1-20(2)19-39-26-15-9-21(10-16-26)28-23(18-35(33-28)24-7-5-4-6-8-24)17-27-30(37)36-31(40-27)32-29(34-36)22-11-13-25(38-3)14-12-22/h4-18,20H,19H2,1-3H3/b27-17-

InChIKey

ZLOMPHPJABBPLW-PKAZHMFMSA-N

Compound name

(5Z)-2-(4-methoxyphenyl)-5-[[3-[4-(2-methylpropoxy)phenyl]-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	232.3
[M+Na]+	572.17272	244.1
[M-H]-	548.17622	246.4
[M+NH4]+	567.21732	237.6
[M+K]+	588.14666	236.2
[M+H-H2O]+	532.18076	222.3
[M+HCOO]-	594.18170	248.2
[M+CH3COO]-	608.19735	240.8
[M+Na-2H]-	570.15817	225.4
[M]+	549.18295	242.8
[M]-	549.18405	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.19078

232.3

[M+Na]+

572.17272

244.1

[M-H]-

548.17622

246.4

[M+NH4]+

567.21732

237.6

[M+K]+

588.14666

236.2

[M+H-H2O]+

532.18076

222.3

[M+HCOO]-

594.18170

248.2

[M+CH3COO]-

608.19735

240.8

[M+Na-2H]-

570.15817

225.4

[M]+

549.18295

242.8

[M]-

549.18405

242.8

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

623935-06-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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