PubChemLite - 624724-52-3 (C29H31N3O2S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C4CCCC4)C5=CC=CC=C5)OCC(C)C

InChI

InChI=1S/C29H31N3O2S2/c1-19(2)18-34-25-14-13-21(15-20(25)3)27-22(17-31(30-27)23-9-5-4-6-10-23)16-26-28(33)32(29(35)36-26)24-11-7-8-12-24/h4-6,9-10,13-17,19,24H,7-8,11-12,18H2,1-3H3/b26-16-

InChIKey

HCHRHQRKAXNLMP-QQXSKIMKSA-N

Compound name

(5Z)-3-cyclopentyl-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-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]+	518.19308	226.7
[M+Na]+	540.17502	234.6
[M-H]-	516.17852	239.8
[M+NH4]+	535.21962	235.9
[M+K]+	556.14896	227.0
[M+H-H2O]+	500.18306	219.9
[M+HCOO]-	562.18400	234.2
[M+CH3COO]-	576.19965	234.1
[M+Na-2H]-	538.16047	212.8
[M]+	517.18525	229.4
[M]-	517.18635	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.19308

226.7

[M+Na]+

540.17502

234.6

[M-H]-

516.17852

239.8

[M+NH4]+

535.21962

235.9

[M+K]+

556.14896

227.0

[M+H-H2O]+

500.18306

219.9

[M+HCOO]-

562.18400

234.2

[M+CH3COO]-

576.19965

234.1

[M+Na-2H]-

538.16047

212.8

[M]+

517.18525

229.4

[M]-

517.18635

229.4

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

624724-52-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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