PubChemLite - 623934-72-5 (C30H27N3O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CN(N=C3C4=CC=C(C=C4)OC(C)C)C5=CC=CC=C5)/SC2=S

InChI

InChI=1S/C30H27N3O2S2/c1-20(2)35-26-15-13-23(14-16-26)28-24(19-33(31-28)25-7-5-4-6-8-25)17-27-29(34)32(30(36)37-27)18-22-11-9-21(3)10-12-22/h4-17,19-20H,18H2,1-3H3/b27-17-

InChIKey

RFHLSAVGZWPLDA-PKAZHMFMSA-N

Compound name

(5Z)-3-[(4-methylphenyl)methyl]-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-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]+	526.16178	228.1
[M+Na]+	548.14372	237.2
[M-H]-	524.14722	240.8
[M+NH4]+	543.18832	234.7
[M+K]+	564.11766	227.8
[M+H-H2O]+	508.15176	219.2
[M+HCOO]-	570.15270	236.6
[M+CH3COO]-	584.16835	235.4
[M+Na-2H]-	546.12917	218.1
[M]+	525.15395	231.9
[M]-	525.15505	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.16178

228.1

[M+Na]+

548.14372

237.2

[M-H]-

524.14722

240.8

[M+NH4]+

543.18832

234.7

[M+K]+

564.11766

227.8

[M+H-H2O]+

508.15176

219.2

[M+HCOO]-

570.15270

236.6

[M+CH3COO]-

584.16835

235.4

[M+Na-2H]-

546.12917

218.1

[M]+

525.15395

231.9

[M]-

525.15505

231.9

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

623934-72-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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