PubChemLite - 623933-04-0 (C26H27N3O2S2)

Structural Information

Molecular Formula

SMILES

CCC(C)N1C(=O)/C(=C/C2=CN(N=C2C3=CC=C(C=C3)OC(C)C)C4=CC=CC=C4)/SC1=S

InChI

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

InChIKey

KBFRDJWVWOWKGQ-HAHDFKILSA-N

Compound name

(5Z)-3-butan-2-yl-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]+	478.16176	215.2
[M+Na]+	500.14370	223.6
[M-H]-	476.14720	225.0
[M+NH4]+	495.18830	224.1
[M+K]+	516.11764	215.7
[M+H-H2O]+	460.15174	207.4
[M+HCOO]-	522.15268	222.6
[M+CH3COO]-	536.16833	223.1
[M+Na-2H]-	498.12915	204.9
[M]+	477.15393	219.6
[M]-	477.15503	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.16176

215.2

[M+Na]+

500.14370

223.6

[M-H]-

476.14720

225.0

[M+NH4]+

495.18830

224.1

[M+K]+

516.11764

215.7

[M+H-H2O]+

460.15174

207.4

[M+HCOO]-

522.15268

222.6

[M+CH3COO]-

536.16833

223.1

[M+Na-2H]-

498.12915

204.9

[M]+

477.15393

219.6

[M]-

477.15503

219.6

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

623933-04-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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