PubChemLite - 623935-32-0 (C26H27N3O2S2)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C(C)CC)C4=CC=CC=C4

InChI

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

InChIKey

YWINDTSINQDVBZ-KQWNVCNZSA-N

Compound name

(5Z)-3-butan-2-yl-5-[[1-phenyl-3-(4-propoxyphenyl)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	215.8
[M+Na]+	500.14370	224.6
[M-H]-	476.14720	225.4
[M+NH4]+	495.18830	224.8
[M+K]+	516.11764	216.1
[M+H-H2O]+	460.15174	207.6
[M+HCOO]-	522.15268	224.2
[M+CH3COO]-	536.16833	223.7
[M+Na-2H]-	498.12915	206.0
[M]+	477.15393	220.5
[M]-	477.15503	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.16176

215.8

[M+Na]+

500.14370

224.6

[M-H]-

476.14720

225.4

[M+NH4]+

495.18830

224.8

[M+K]+

516.11764

216.1

[M+H-H2O]+

460.15174

207.6

[M+HCOO]-

522.15268

224.2

[M+CH3COO]-

536.16833

223.7

[M+Na-2H]-

498.12915

206.0

[M]+

477.15393

220.5

[M]-

477.15503

220.5

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

623935-32-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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