PubChemLite - 623935-24-0 (C31H27N5O3S)

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(C)C

InChI

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

InChIKey

NWXCFCBMMZYIGU-PKAZHMFMSA-N

Compound name

(5Z)-2-(4-methoxyphenyl)-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-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	233.5
[M+Na]+	572.17272	246.1
[M-H]-	548.17622	248.1
[M+NH4]+	567.21732	239.1
[M+K]+	588.14666	238.2
[M+H-H2O]+	532.18076	223.8
[M+HCOO]-	594.18170	249.4
[M+CH3COO]-	608.19735	242.3
[M+Na-2H]-	570.15817	225.8
[M]+	549.18295	244.5
[M]-	549.18405	244.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.19078

233.5

[M+Na]+

572.17272

246.1

[M-H]-

548.17622

248.1

[M+NH4]+

567.21732

239.1

[M+K]+

588.14666

238.2

[M+H-H2O]+

532.18076

223.8

[M+HCOO]-

594.18170

249.4

[M+CH3COO]-

608.19735

242.3

[M+Na-2H]-

570.15817

225.8

[M]+

549.18295

244.5

[M]-

549.18405

244.5

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

623935-24-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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