CID 5941043

618076-99-6

Structural Information

Molecular Formula
C20H21BrN2O4S2
SMILES
CCCCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CCCC(=O)O)/C1=O
InChI
InChI=1S/C20H21BrN2O4S2/c1-2-3-4-9-22-14-8-7-12(21)11-13(14)16(18(22)26)17-19(27)23(20(28)29-17)10-5-6-15(24)25/h7-8,11H,2-6,9-10H2,1H3,(H,24,25)/b17-16-
InChIKey
IMBJNQHZDZZQMN-MSUUIHNZSA-N
Compound name
4-[(5Z)-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.0126 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.01988 196.6
[M+Na]+ 519.00182 195.7
[M+NH4]+ 514.04642 198.0
[M+K]+ 534.97576 196.2
[M-H]- 495.00532 194.9
[M+Na-2H]- 516.98727 193.1
[M]+ 496.01205 195.2
[M]- 496.01315 195.2
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.