PubChemLite - 623934-79-2 (C30H27N3O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=C(C=C4)OC)C5=CC=CC=C5)C

InChI

InChI=1S/C30H27N3O2S2/c1-19-14-20(2)27(21(3)15-19)28-23(18-33(31-28)24-8-6-5-7-9-24)16-26-29(34)32(30(36)37-26)17-22-10-12-25(35-4)13-11-22/h5-16,18H,17H2,1-4H3/b26-16-

InChIKey

SAMILHNVNQFTPV-QQXSKIMKSA-N

Compound name

(5Z)-3-[(4-methoxyphenyl)methyl]-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)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	229.4
[M+Na]+	548.14372	240.5
[M-H]-	524.14722	242.7
[M+NH4]+	543.18832	236.7
[M+K]+	564.11766	230.4
[M+H-H2O]+	508.15176	220.7
[M+HCOO]-	570.15270	238.8
[M+CH3COO]-	584.16835	237.4
[M+Na-2H]-	546.12917	218.8
[M]+	525.15395	234.5
[M]-	525.15505	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.16178

229.4

[M+Na]+

548.14372

240.5

[M-H]-

524.14722

242.7

[M+NH4]+

543.18832

236.7

[M+K]+

564.11766

230.4

[M+H-H2O]+

508.15176

220.7

[M+HCOO]-

570.15270

238.8

[M+CH3COO]-

584.16835

237.4

[M+Na-2H]-

546.12917

218.8

[M]+

525.15395

234.5

[M]-

525.15505

234.5

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

623934-79-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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