PubChemLite - 623935-18-2 (C30H25N5O3S)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=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/C30H25N5O3S/c1-19(2)38-25-15-9-20(10-16-25)27-22(18-34(32-27)23-7-5-4-6-8-23)17-26-29(36)35-30(39-26)31-28(33-35)21-11-13-24(37-3)14-12-21/h4-19H,1-3H3/b26-17-

InChIKey

GZYUAPKBBRSUGP-ONUIUJJFSA-N

Compound name

(5Z)-2-(4-methoxyphenyl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-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]+	536.17508	228.5
[M+Na]+	558.15702	240.8
[M-H]-	534.16052	242.8
[M+NH4]+	553.20162	234.3
[M+K]+	574.13096	233.1
[M+H-H2O]+	518.16506	218.7
[M+HCOO]-	580.16600	244.8
[M+CH3COO]-	594.18165	237.4
[M+Na-2H]-	556.14247	222.0
[M]+	535.16725	238.8
[M]-	535.16835	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.17508

228.5

[M+Na]+

558.15702

240.8

[M-H]-

534.16052

242.8

[M+NH4]+

553.20162

234.3

[M+K]+

574.13096

233.1

[M+H-H2O]+

518.16506

218.7

[M+HCOO]-

580.16600

244.8

[M+CH3COO]-

594.18165

237.4

[M+Na-2H]-

556.14247

222.0

[M]+

535.16725

238.8

[M]-

535.16835

238.8

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

623935-18-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe