CID 1640496

(e)-4-(5-(4-bromobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)butanoic acid

Structural Information

Molecular Formula
C14H12BrNO3S2
SMILES
C1=CC(=CC=C1/C=C/2\C(=O)N(C(=S)S2)CCCC(=O)O)Br
InChI
InChI=1S/C14H12BrNO3S2/c15-10-5-3-9(4-6-10)8-11-13(19)16(14(20)21-11)7-1-2-12(17)18/h3-6,8H,1-2,7H2,(H,17,18)/b11-8+
InChIKey
YPGDHNMSGUBRQU-DHZHZOJOSA-N
Compound name
4-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

384.9442 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.95148 160.7
[M+Na]+ 407.93342 161.5
[M+NH4]+ 402.97802 163.9
[M+K]+ 423.90736 160.9
[M-H]- 383.93692 160.4
[M+Na-2H]- 405.91887 161.3
[M]+ 384.94365 160.1
[M]- 384.94475 160.1
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.