PubChemLite - 623936-37-8 (C31H29N3O2S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1OCC(C)C)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C31H29N3O2S2/c1-21(2)20-36-27-16-10-15-26(22(27)3)29-24(19-34(32-29)25-13-8-5-9-14-25)17-28-30(35)33(31(37)38-28)18-23-11-6-4-7-12-23/h4-17,19,21H,18,20H2,1-3H3/b28-17-

InChIKey

XMEHFZJJNVTJBL-QRQIAZFYSA-N

Compound name

(5Z)-3-benzyl-5-[[3-[2-methyl-3-(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]+	540.17738	231.8
[M+Na]+	562.15932	240.5
[M-H]-	538.16282	244.3
[M+NH4]+	557.20392	237.9
[M+K]+	578.13326	230.8
[M+H-H2O]+	522.16736	222.7
[M+HCOO]-	584.16830	240.0
[M+CH3COO]-	598.18395	238.7
[M+Na-2H]-	560.14477	221.4
[M]+	539.16955	235.9
[M]-	539.17065	235.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.17738

231.8

[M+Na]+

562.15932

240.5

[M-H]-

538.16282

244.3

[M+NH4]+

557.20392

237.9

[M+K]+

578.13326

230.8

[M+H-H2O]+

522.16736

222.7

[M+HCOO]-

584.16830

240.0

[M+CH3COO]-

598.18395

238.7

[M+Na-2H]-

560.14477

221.4

[M]+

539.16955

235.9

[M]-

539.17065

235.9

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

623936-37-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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