CID 14451760

82152-06-5

Structural Information

Molecular Formula
C9H7NO3S
SMILES
C1=CC=C2C(=C1)C(=O)N(S2)CC(=O)O
InChI
InChI=1S/C9H7NO3S/c11-8(12)5-10-9(13)6-3-1-2-4-7(6)14-10/h1-4H,5H2,(H,11,12)
InChIKey
JNNXIBWXEGAIMV-UHFFFAOYSA-N
Compound name
2-(3-oxo-1,2-benzothiazol-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

74
Patents

209.01466 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.02194 139.7
[M+Na]+ 232.00388 151.3
[M-H]- 208.00738 143.1
[M+NH4]+ 227.04848 160.4
[M+K]+ 247.97782 147.7
[M+H-H2O]+ 192.01192 134.5
[M+HCOO]- 254.01286 158.5
[M+CH3COO]- 268.02851 180.0
[M+Na-2H]- 229.98933 143.5
[M]+ 209.01411 144.8
[M]- 209.01521 144.8
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