CID 94512

40991-34-2

Structural Information

Molecular Formula
C8H5NO2S
SMILES
C1=CC=C2C(=C1)C(=NS2)C(=O)O
InChI
InChI=1S/C8H5NO2S/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h1-4H,(H,10,11)
InChIKey
KTORKRBAIRTBCP-UHFFFAOYSA-N
Compound name
1,2-benzothiazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

327
Patents

179.0041 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.011376 132.4
[M+Na]+ 201.993318 143.7
[M-H]- 177.996824 135.7
[M+NH4]+ 197.037923 154.3
[M+K]+ 217.967258 140.4
[M+H-H2O]+ 162.001360 127.4
[M+HCOO]- 224.002301 151.3
[M+CH3COO]- 238.017951 146.9
[M+Na-2H]- 199.978766 137.4
[M]+ 179.00355142 136.2
[M]- 179.00464858 136.2
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