PubChemLite - 618075-20-0 (C23H21BrN2O2S2)

Structural Information

Molecular Formula

SMILES

CCCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CCC4=CC=CC=C4)/C1=O

InChI

InChI=1S/C23H21BrN2O2S2/c1-2-3-12-25-18-10-9-16(24)14-17(18)19(21(25)27)20-22(28)26(23(29)30-20)13-11-15-7-5-4-6-8-15/h4-10,14H,2-3,11-13H2,1H3/b20-19-

InChIKey

MFTZPHJABQXDLT-VXPUYCOJSA-N

Compound name

(5Z)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-(2-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]+	501.03005	199.1
[M+Na]+	523.01199	212.8
[M-H]-	499.01549	210.2
[M+NH4]+	518.05659	214.4
[M+K]+	538.98593	197.7
[M+H-H2O]+	483.02003	200.4
[M+HCOO]-	545.02097	206.9
[M+CH3COO]-	559.03662	210.7
[M+Na-2H]-	520.99744	194.4
[M]+	500.02222	221.2
[M]-	500.02332	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.03005

199.1

[M+Na]+

523.01199

212.8

[M-H]-

499.01549

210.2

[M+NH4]+

518.05659

214.4

[M+K]+

538.98593

197.7

[M+H-H2O]+

483.02003

200.4

[M+HCOO]-

545.02097

206.9

[M+CH3COO]-

559.03662

210.7

[M+Na-2H]-

520.99744

194.4

[M]+

500.02222

221.2

[M]-

500.02332

221.3

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

618075-20-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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