CID 5931839

617697-82-2

Structural Information

Molecular Formula
C19H21BrN2O2S2
SMILES
CCCCCCN1C(=O)/C(=C/2\C3=C(C=CC(=C3)Br)N(C2=O)CC)/SC1=S
InChI
InChI=1S/C19H21BrN2O2S2/c1-3-5-6-7-10-22-18(24)16(26-19(22)25)15-13-11-12(20)8-9-14(13)21(4-2)17(15)23/h8-9,11H,3-7,10H2,1-2H3/b16-15-
InChIKey
OTTHMJNOCHRXAL-NXVVXOECSA-N
Compound name
(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.02277 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.03005 186.0
[M+Na]+ 475.01199 200.2
[M-H]- 451.01549 194.2
[M+NH4]+ 470.05659 203.5
[M+K]+ 490.98593 185.3
[M+H-H2O]+ 435.02003 187.8
[M+HCOO]- 497.02097 193.4
[M+CH3COO]- 511.03662 224.4
[M+Na-2H]- 472.99744 181.2
[M]+ 452.02222 209.1
[M]- 452.02332 209.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.