PubChemLite - 133405-40-0 (C30H28N4O2S)

Structural Information

Molecular Formula

SMILES

CC1C(=O)N(C(S1)C2=C(NC3=CC=CC=C32)C)C4=CC=CC=C4C5=NN(C(C5)C6=CC=CC=C6)C(=O)C

InChI

InChI=1S/C30H28N4O2S/c1-18-28(23-14-7-9-15-24(23)31-18)30-33(29(36)19(2)37-30)26-16-10-8-13-22(26)25-17-27(34(32-25)20(3)35)21-11-5-4-6-12-21/h4-16,19,27,30-31H,17H2,1-3H3

InChIKey

HPNKWCIATUGXCY-UHFFFAOYSA-N

Compound name

3-[2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]-5-methyl-2-(2-methyl-1H-indol-3-yl)-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]+	509.20058	224.5
[M+Na]+	531.18252	234.0
[M-H]-	507.18602	237.5
[M+NH4]+	526.22712	232.3
[M+K]+	547.15646	225.8
[M+H-H2O]+	491.19056	215.9
[M+HCOO]-	553.19150	235.4
[M+CH3COO]-	567.20715	232.3
[M+Na-2H]-	529.16797	213.6
[M]+	508.19275	227.2
[M]-	508.19385	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.20058

224.5

[M+Na]+

531.18252

234.0

[M-H]-

507.18602

237.5

[M+NH4]+

526.22712

232.3

[M+K]+

547.15646

225.8

[M+H-H2O]+

491.19056

215.9

[M+HCOO]-

553.19150

235.4

[M+CH3COO]-

567.20715

232.3

[M+Na-2H]-

529.16797

213.6

[M]+

508.19275

227.2

[M]-

508.19385

227.2

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

133405-40-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe