PubChemLite - 617696-63-6 (C24H23BrN2O4S2)

Structural Information

Molecular Formula

SMILES

CCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CCC4=CC(=C(C=C4)OC)OC)/C1=O

InChI

InChI=1S/C24H23BrN2O4S2/c1-4-10-26-17-7-6-15(25)13-16(17)20(22(26)28)21-23(29)27(24(32)33-21)11-9-14-5-8-18(30-2)19(12-14)31-3/h5-8,12-13H,4,9-11H2,1-3H3/b21-20-

InChIKey

MXDKWNKHDROHJV-MRCUWXFGSA-N

Compound name

(5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-[2-(3,4-dimethoxyphenyl)ethyl]-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]+	547.03554	207.9
[M+Na]+	569.01748	221.3
[M-H]-	545.02098	219.1
[M+NH4]+	564.06208	221.3
[M+K]+	584.99142	207.2
[M+H-H2O]+	529.02552	209.1
[M+HCOO]-	591.02646	215.3
[M+CH3COO]-	605.04211	240.2
[M+Na-2H]-	567.00293	202.5
[M]+	546.02771	233.3
[M]-	546.02881	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.03554

207.9

[M+Na]+

569.01748

221.3

[M-H]-

545.02098

219.1

[M+NH4]+

564.06208

221.3

[M+K]+

584.99142

207.2

[M+H-H2O]+

529.02552

209.1

[M+HCOO]-

591.02646

215.3

[M+CH3COO]-

605.04211

240.2

[M+Na-2H]-

567.00293

202.5

[M]+

546.02771

233.3

[M]-

546.02881

233.3

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

617696-63-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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