CID 58828682

1221408-72-5

Structural Information

Molecular Formula
C8H5NO3S
SMILES
C1=CC2=C(C=C1C(=O)O)NC(=O)S2
InChI
InChI=1S/C8H5NO3S/c10-7(11)4-1-2-6-5(3-4)9-8(12)13-6/h1-3H,(H,9,12)(H,10,11)
InChIKey
LTQYFWASVHZJCR-UHFFFAOYSA-N
Compound name
2-oxo-3H-1,3-benzothiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

194.99901 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.006286 135.4
[M+Na]+ 217.988228 147.1
[M-H]- 193.991734 137.5
[M+NH4]+ 213.032833 156.0
[M+K]+ 233.962168 142.8
[M+H-H2O]+ 177.996270 130.7
[M+HCOO]- 239.997211 153.0
[M+CH3COO]- 254.012861 174.5
[M+Na-2H]- 215.973676 139.4
[M]+ 194.99846142 138.4
[M]- 194.99955858 138.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe