618077-65-9 (C23H21BrN2O3S2)

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)OC)/C1=O

InChI

InChI=1S/C23H21BrN2O3S2/c1-3-4-11-25-18-10-7-15(24)12-17(18)19(21(25)27)20-22(28)26(23(30)31-20)13-14-5-8-16(29-2)9-6-14/h5-10,12H,3-4,11,13H2,1-2H3/b20-19-

InChIKey

VPSQTGQBUWTVFW-VXPUYCOJSA-N

Compound name

(5Z)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-[(4-methoxyphenyl)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]+	517.024976	201.7
[M+Na]+	539.006918	215.5
[M-H]-	515.010424	212.9
[M+NH4]+	534.051523	216.3
[M+K]+	554.980858	200.9
[M+H-H2O]+	499.014960	203.0
[M+HCOO]-	561.015901	209.5
[M+CH3COO]-	575.031551	213.2
[M+Na-2H]-	536.992366	196.8
[M]+	516.01715142	225.3
[M]-	516.01824858	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.024976

201.7

[M+Na]+

539.006918

215.5

[M-H]-

515.010424

212.9

[M+NH4]+

534.051523

216.3

[M+K]+

554.980858

200.9

[M+H-H2O]+

499.014960

203.0

[M+HCOO]-

561.015901

209.5

[M+CH3COO]-

575.031551

213.2

[M+Na-2H]-

536.992366

196.8

[M]+

516.01715142

225.3

[M]-

516.01824858

225.3

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

618077-65-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe