PubChemLite - 58090-15-6 (C31H32N2O2S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=CC=CC(=C2C(=O)N(C(=S)S2)C3CCCCC3)C)OC(=C1C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C31H32N2O2S2/c1-3-32-26(35-28(24-17-9-5-10-18-24)27(32)23-15-7-4-8-16-23)21-13-14-22(2)29-30(34)33(31(36)37-29)25-19-11-6-12-20-25/h4-5,7-10,13-18,21,25H,3,6,11-12,19-20H2,1-2H3

InChIKey

CCVIWMKJHOBSDI-UHFFFAOYSA-N

Compound name

3-cyclohexyl-5-[5-(3-ethyl-4,5-diphenyl-1,3-oxazol-2-ylidene)pent-3-en-2-ylidene]-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]+	529.19778	231.3
[M+Na]+	551.17972	236.4
[M-H]-	527.18322	243.7
[M+NH4]+	546.22432	237.4
[M+K]+	567.15366	227.7
[M+H-H2O]+	511.18776	223.4
[M+HCOO]-	573.18870	235.1
[M+CH3COO]-	587.20435	236.9
[M+Na-2H]-	549.16517	218.4
[M]+	528.18995	228.4
[M]-	528.19105	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.19778

231.3

[M+Na]+

551.17972

236.4

[M-H]-

527.18322

243.7

[M+NH4]+

546.22432

237.4

[M+K]+

567.15366

227.7

[M+H-H2O]+

511.18776

223.4

[M+HCOO]-

573.18870

235.1

[M+CH3COO]-

587.20435

236.9

[M+Na-2H]-

549.16517

218.4

[M]+

528.18995

228.4

[M]-

528.19105

228.4

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

58090-15-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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