CID 6625011

4-(1,1-dioxidoisothiazolidin-2-yl)benzoic acid

Structural Information

Molecular Formula
C10H11NO4S
SMILES
C1CN(S(=O)(=O)C1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C10H11NO4S/c12-10(13)8-2-4-9(5-3-8)11-6-1-7-16(11,14)15/h2-5H,1,6-7H2,(H,12,13)
InChIKey
DCRLGJUQBZUHLG-UHFFFAOYSA-N
Compound name
4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

33
Patents

241.04088 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.04816 150.8
[M+Na]+ 264.03010 160.9
[M+NH4]+ 259.07470 158.9
[M+K]+ 280.00404 154.6
[M-H]- 240.03360 151.5
[M+Na-2H]- 262.01555 156.7
[M]+ 241.04033 152.7
[M]- 241.04143 152.7
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