PubChemLite - 623935-88-6 (C28H31N3O3S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C28H31N3O3S2/c1-4-5-6-7-11-16-30-27(32)25(36-28(30)35)18-21-19-31(22-12-9-8-10-13-22)29-26(21)20-14-15-23(33-2)24(17-20)34-3/h8-10,12-15,17-19H,4-7,11,16H2,1-3H3/b25-18-

InChIKey

UNCICOHSZSLAIG-BWAHOGKJSA-N

Compound name

(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-heptyl-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]+	522.18794	226.9
[M+Na]+	544.16988	235.4
[M-H]-	520.17338	236.3
[M+NH4]+	539.21448	234.2
[M+K]+	560.14382	226.6
[M+H-H2O]+	504.17792	218.3
[M+HCOO]-	566.17886	235.8
[M+CH3COO]-	580.19451	241.8
[M+Na-2H]-	542.15533	216.9
[M]+	521.18011	234.3
[M]-	521.18121	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.18794

226.9

[M+Na]+

544.16988

235.4

[M-H]-

520.17338

236.3

[M+NH4]+

539.21448

234.2

[M+K]+

560.14382

226.6

[M+H-H2O]+

504.17792

218.3

[M+HCOO]-

566.17886

235.8

[M+CH3COO]-

580.19451

241.8

[M+Na-2H]-

542.15533

216.9

[M]+

521.18011

234.3

[M]-

521.18121

234.3

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

623935-88-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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