PubChemLite - 623933-12-0 (C26H27N3OS2)

Structural Information

Molecular Formula

SMILES

CCC(C)N1C(=O)/C(=C/C2=CN(N=C2C3=C(C=C(C=C3C)C)C)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C26H27N3OS2/c1-6-19(5)29-25(30)22(32-26(29)31)14-20-15-28(21-10-8-7-9-11-21)27-24(20)23-17(3)12-16(2)13-18(23)4/h7-15,19H,6H2,1-5H3/b22-14-

InChIKey

IEUPTAVCTLOQNB-HMAPJEAMSA-N

Compound name

(5Z)-3-butan-2-yl-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]+	462.16683	212.2
[M+Na]+	484.14877	222.9
[M-H]-	460.15227	222.6
[M+NH4]+	479.19337	222.6
[M+K]+	500.12271	213.7
[M+H-H2O]+	444.15681	204.8
[M+HCOO]-	506.15775	220.3
[M+CH3COO]-	520.17340	221.1
[M+Na-2H]-	482.13422	201.0
[M]+	461.15900	216.6
[M]-	461.16010	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.16683

212.2

[M+Na]+

484.14877

222.9

[M-H]-

460.15227

222.6

[M+NH4]+

479.19337

222.6

[M+K]+

500.12271

213.7

[M+H-H2O]+

444.15681

204.8

[M+HCOO]-

506.15775

220.3

[M+CH3COO]-

520.17340

221.1

[M+Na-2H]-

482.13422

201.0

[M]+

461.15900

216.6

[M]-

461.16010

216.6

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

623933-12-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe