PubChemLite - 624724-23-8 (C26H27N3O2S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OCC(C)C)C)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C26H27N3O2S2/c1-5-28-25(30)23(33-26(28)32)14-20-15-29(21-9-7-6-8-10-21)27-24(20)19-11-12-22(18(4)13-19)31-16-17(2)3/h6-15,17H,5,16H2,1-4H3/b23-14-

InChIKey

STRGOOPTCAUBHV-UCQKPKSFSA-N

Compound name

(5Z)-3-ethyl-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-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]+	478.16176	215.8
[M+Na]+	500.14370	225.4
[M-H]-	476.14720	225.8
[M+NH4]+	495.18830	225.1
[M+K]+	516.11764	216.8
[M+H-H2O]+	460.15174	208.0
[M+HCOO]-	522.15268	224.2
[M+CH3COO]-	536.16833	224.1
[M+Na-2H]-	498.12915	205.5
[M]+	477.15393	221.0
[M]-	477.15503	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.16176

215.8

[M+Na]+

500.14370

225.4

[M-H]-

476.14720

225.8

[M+NH4]+

495.18830

225.1

[M+K]+

516.11764

216.8

[M+H-H2O]+

460.15174

208.0

[M+HCOO]-

522.15268

224.2

[M+CH3COO]-

536.16833

224.1

[M+Na-2H]-

498.12915

205.5

[M]+

477.15393

221.0

[M]-

477.15503

221.0

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

624724-23-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe