PubChemLite - 618077-70-6 (C23H21BrN2O2S2)

Structural Information

Molecular Formula

SMILES

CCCCN1C2=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/C23H21BrN2O2S2/c1-3-4-12-25-18-11-10-16(24)13-17(18)19(21(25)27)20-22(28)26(23(29)30-20)14(2)15-8-6-5-7-9-15/h5-11,13-14H,3-4,12H2,1-2H3/b20-19-

InChIKey

BFVMBGVKJUJUFB-VXPUYCOJSA-N

Compound name

(5Z)-5-(5-bromo-1-butyl-2-oxoindol-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]+	501.03005	199.1
[M+Na]+	523.01199	212.3
[M-H]-	499.01549	210.2
[M+NH4]+	518.05659	214.2
[M+K]+	538.98593	197.7
[M+H-H2O]+	483.02003	200.5
[M+HCOO]-	545.02097	205.8
[M+CH3COO]-	559.03662	210.5
[M+Na-2H]-	520.99744	193.6
[M]+	500.02222	220.8
[M]-	500.02332	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.03005

199.1

[M+Na]+

523.01199

212.3

[M-H]-

499.01549

210.2

[M+NH4]+

518.05659

214.2

[M+K]+

538.98593

197.7

[M+H-H2O]+

483.02003

200.5

[M+HCOO]-

545.02097

205.8

[M+CH3COO]-

559.03662

210.5

[M+Na-2H]-

520.99744

193.6

[M]+

500.02222

220.8

[M]-

500.02332

220.8

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

618077-70-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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