PubChemLite - 618076-91-8 (C17H17BrN2O5S3)

Structural Information

Molecular Formula

SMILES

CCCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CCS(=O)(=O)O)/C1=O

InChI

InChI=1S/C17H17BrN2O5S3/c1-2-3-6-19-12-5-4-10(18)9-11(12)13(15(19)21)14-16(22)20(17(26)27-14)7-8-28(23,24)25/h4-5,9H,2-3,6-8H2,1H3,(H,23,24,25)/b14-13-

InChIKey

ISNWBAISYPUDME-YPKPFQOOSA-N

Compound name

2-[(5Z)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid

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]+	504.95558	187.2
[M+Na]+	526.93752	200.6
[M-H]-	502.94102	193.2
[M+NH4]+	521.98212	201.3
[M+K]+	542.91146	185.4
[M+H-H2O]+	486.94556	190.6
[M+HCOO]-	548.94650	188.2
[M+CH3COO]-	562.96215	226.1
[M+Na-2H]-	524.92297	186.5
[M]+	503.94775	209.1
[M]-	503.94885	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.95558

187.2

[M+Na]+

526.93752

200.6

[M-H]-

502.94102

193.2

[M+NH4]+

521.98212

201.3

[M+K]+

542.91146

185.4

[M+H-H2O]+

486.94556

190.6

[M+HCOO]-

548.94650

188.2

[M+CH3COO]-

562.96215

226.1

[M+Na-2H]-

524.92297

186.5

[M]+

503.94775

209.1

[M]-

503.94885

209.1

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

618076-91-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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