CID 468896

3-oxo-1,2-benzothiazole-2-carboxylic acid

Structural Information

Molecular Formula
C8H5NO3S
SMILES
C1=CC=C2C(=C1)C(=O)N(S2)C(=O)O
InChI
InChI=1S/C8H5NO3S/c10-7-5-3-1-2-4-6(5)13-9(7)8(11)12/h1-4H,(H,11,12)
InChIKey
VNMVEEAWPFYNGV-UHFFFAOYSA-N
Compound name
3-oxo-1,2-benzothiazole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

194.99901 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.00629 135.3
[M+Na]+ 217.98823 147.5
[M-H]- 193.99173 138.9
[M+NH4]+ 213.03283 156.7
[M+K]+ 233.96217 144.2
[M+H-H2O]+ 177.99627 130.4
[M+HCOO]- 239.99721 154.5
[M+CH3COO]- 254.01286 176.3
[M+Na-2H]- 215.97368 139.7
[M]+ 194.99846 140.1
[M]- 194.99956 140.1
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