CID 20398548

1260529-67-6

Structural Information

Molecular Formula
C8H5NO2S
SMILES
C1=CC(=C2C(=C1)SC=N2)C(=O)O
InChI
InChI=1S/C8H5NO2S/c10-8(11)5-2-1-3-6-7(5)9-4-12-6/h1-4H,(H,10,11)
InChIKey
XBFRQODQXBMILB-UHFFFAOYSA-N
Compound name
1,3-benzothiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

109
Patents

179.0041 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.01138 133.2
[M+Na]+ 201.99332 146.1
[M+NH4]+ 197.03792 142.3
[M+K]+ 217.96726 140.1
[M-H]- 177.99682 134.5
[M+Na-2H]- 199.97877 139.2
[M]+ 179.00355 135.8
[M]- 179.00465 135.8
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