CID 818753

2-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3h)-yl)acetic acid

Structural Information

Molecular Formula
C9H7NO5S
SMILES
C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CC(=O)O
InChI
InChI=1S/C9H7NO5S/c11-8(12)5-10-9(13)6-3-1-2-4-7(6)16(10,14)15/h1-4H,5H2,(H,11,12)
InChIKey
MQAZHTHFEBUHCD-UHFFFAOYSA-N
Compound name
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

43
Patents

241.00449 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.01177 145.0
[M+Na]+ 263.99371 156.2
[M-H]- 239.99721 147.9
[M+NH4]+ 259.03831 166.0
[M+K]+ 279.96765 153.2
[M+H-H2O]+ 224.00175 140.8
[M+HCOO]- 286.00269 161.5
[M+CH3COO]- 300.01834 184.2
[M+Na-2H]- 261.97916 148.5
[M]+ 241.00394 149.6
[M]- 241.00504 149.6
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