CID 5903512

618075-40-4

Structural Information

Molecular Formula
C19H21BrN2O2S2
SMILES
CCCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CC(C)C)/C1=O
InChI
InChI=1S/C19H21BrN2O2S2/c1-4-5-8-21-14-7-6-12(20)9-13(14)15(17(21)23)16-18(24)22(10-11(2)3)19(25)26-16/h6-7,9,11H,4-5,8,10H2,1-3H3/b16-15-
InChIKey
AFVUSLPKMAPXPB-NXVVXOECSA-N
Compound name
(5Z)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-(2-methylpropyl)-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

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.03005 186.1
[M+Na]+ 475.01199 199.8
[M-H]- 451.01549 194.3
[M+NH4]+ 470.05659 203.5
[M+K]+ 490.98593 185.4
[M+H-H2O]+ 435.02003 188.0
[M+HCOO]- 497.02097 192.4
[M+CH3COO]- 511.03662 225.1
[M+Na-2H]- 472.99744 180.5
[M]+ 452.02222 208.7
[M]- 452.02332 208.7
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.