PubChemLite - 618081-37-1 (C22H18BrFN2O2S2)

Structural Information

Molecular Formula

SMILES

CCCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CC4=CC=C(C=C4)F)/C1=O

InChI

InChI=1S/C22H18BrFN2O2S2/c1-2-3-10-25-17-9-6-14(23)11-16(17)18(20(25)27)19-21(28)26(22(29)30-19)12-13-4-7-15(24)8-5-13/h4-9,11H,2-3,10,12H2,1H3/b19-18-

InChIKey

UJXBHROETJLSQO-HNENSFHCSA-N

Compound name

(5Z)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-[(4-fluorophenyl)methyl]-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]+	505.00498	198.4
[M+Na]+	526.98692	213.1
[M-H]-	502.99042	208.6
[M+NH4]+	522.03152	213.6
[M+K]+	542.96086	197.6
[M+H-H2O]+	486.99496	199.1
[M+HCOO]-	548.99590	205.4
[M+CH3COO]-	563.01155	210.0
[M+Na-2H]-	524.97237	192.9
[M]+	503.99715	219.7
[M]-	503.99825	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.00498

198.4

[M+Na]+

526.98692

213.1

[M-H]-

502.99042

208.6

[M+NH4]+

522.03152

213.6

[M+K]+

542.96086

197.6

[M+H-H2O]+

486.99496

199.1

[M+HCOO]-

548.99590

205.4

[M+CH3COO]-

563.01155

210.0

[M+Na-2H]-

524.97237

192.9

[M]+

503.99715

219.7

[M]-

503.99825

219.7

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

618081-37-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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