PubChemLite - 623935-19-3 (C32H29N5O3S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=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)C

InChI

InChI=1S/C32H29N5O3S/c1-4-5-17-40-26-15-16-27(21(2)18-26)29-23(20-36(34-29)24-9-7-6-8-10-24)19-28-31(38)37-32(41-28)33-30(35-37)22-11-13-25(39-3)14-12-22/h6-16,18-20H,4-5,17H2,1-3H3/b28-19-

InChIKey

WZPAAVPAOFGLMS-USHMODERSA-N

Compound name

(5Z)-5-[[3-(4-butoxy-2-methylphenyl)-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]+	564.20638	237.9
[M+Na]+	586.18832	250.4
[M-H]-	562.19182	252.0
[M+NH4]+	581.23292	242.9
[M+K]+	602.16226	241.7
[M+H-H2O]+	546.19636	227.6
[M+HCOO]-	608.19730	254.3
[M+CH3COO]-	622.21295	246.3
[M+Na-2H]-	584.17377	230.4
[M]+	563.19855	249.5
[M]-	563.19965	249.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.20638

237.9

[M+Na]+

586.18832

250.4

[M-H]-

562.19182

252.0

[M+NH4]+

581.23292

242.9

[M+K]+

602.16226

241.7

[M+H-H2O]+

546.19636

227.6

[M+HCOO]-

608.19730

254.3

[M+CH3COO]-

622.21295

246.3

[M+Na-2H]-

584.17377

230.4

[M]+

563.19855

249.5

[M]-

563.19965

249.5

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

623935-19-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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