CID 6249027

618073-52-2

Structural Information

Molecular Formula
C20H23BrN2O2S2
SMILES
CCCCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CC(C)C)/C1=O
InChI
InChI=1S/C20H23BrN2O2S2/c1-4-5-6-9-22-15-8-7-13(21)10-14(15)16(18(22)24)17-19(25)23(11-12(2)3)20(26)27-17/h7-8,10,12H,4-6,9,11H2,1-3H3/b17-16-
InChIKey
QGAVVXOSZLPHJZ-MSUUIHNZSA-N
Compound name
(5Z)-5-(5-bromo-2-oxo-1-pentylindol-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

466.03842 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.04570 190.2
[M+Na]+ 489.02764 203.4
[M-H]- 465.03114 198.2
[M+NH4]+ 484.07224 207.0
[M+K]+ 505.00158 188.8
[M+H-H2O]+ 449.03568 191.9
[M+HCOO]- 511.03662 196.1
[M+CH3COO]- 525.05227 227.8
[M+Na-2H]- 487.01309 184.2
[M]+ 466.03787 213.0
[M]- 466.03897 213.0
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.