CID 6245483

188111-05-9

Structural Information

Molecular Formula
C11H7NO4S
SMILES
C1=CC(=CC=C1/C=C\2/C(=O)NC(=O)S2)C(=O)O
InChI
InChI=1S/C11H7NO4S/c13-9-8(17-11(16)12-9)5-6-1-3-7(4-2-6)10(14)15/h1-5H,(H,14,15)(H,12,13,16)/b8-5-
InChIKey
LXRKDEAFRQCTBN-YVMONPNESA-N
Compound name
4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

51
Patents

249.00958 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.01686 154.8
[M+Na]+ 271.99880 164.5
[M+NH4]+ 267.04340 160.7
[M+K]+ 287.97274 160.1
[M-H]- 248.00230 154.8
[M+Na-2H]- 269.98425 157.7
[M]+ 249.00903 156.2
[M]- 249.01013 156.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe