PubChemLite - 617696-16-9 (C22H19BrN2O2S2)

Structural Information

Molecular Formula

SMILES

CCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)C(C)C4=CC=CC=C4)/C1=O

InChI

InChI=1S/C22H19BrN2O2S2/c1-3-11-24-17-10-9-15(23)12-16(17)18(20(24)26)19-21(27)25(22(28)29-19)13(2)14-7-5-4-6-8-14/h4-10,12-13H,3,11H2,1-2H3/b19-18-

InChIKey

JRWPOWGZLHXVDX-HNENSFHCSA-N

Compound name

(5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(1-phenylethyl)-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]+	487.01442	195.1
[M+Na]+	508.99636	208.8
[M-H]-	484.99986	206.4
[M+NH4]+	504.04096	210.8
[M+K]+	524.97030	194.3
[M+H-H2O]+	469.00440	196.7
[M+HCOO]-	531.00534	202.2
[M+CH3COO]-	545.02099	206.9
[M+Na-2H]-	506.98181	190.1
[M]+	486.00659	216.5
[M]-	486.00769	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.01442

195.1

[M+Na]+

508.99636

208.8

[M-H]-

484.99986

206.4

[M+NH4]+

504.04096

210.8

[M+K]+

524.97030

194.3

[M+H-H2O]+

469.00440

196.7

[M+HCOO]-

531.00534

202.2

[M+CH3COO]-

545.02099

206.9

[M+Na-2H]-

506.98181

190.1

[M]+

486.00659

216.5

[M]-

486.00769

216.5

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

617696-16-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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