CID 649953

2-methyl-1,3-benzothiazole-5-carboxylic acid

Structural Information

Molecular Formula
C9H7NO2S
SMILES
CC1=NC2=C(S1)C=CC(=C2)C(=O)O
InChI
InChI=1S/C9H7NO2S/c1-5-10-7-4-6(9(11)12)2-3-8(7)13-5/h2-4H,1H3,(H,11,12)
InChIKey
TVUFPZOJUJGDDD-UHFFFAOYSA-N
Compound name
2-methyl-1,3-benzothiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

158
Patents

193.01974 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.02702 136.7
[M+Na]+ 216.00896 148.3
[M-H]- 192.01246 140.1
[M+NH4]+ 211.05356 158.3
[M+K]+ 231.98290 144.8
[M+H-H2O]+ 176.01700 131.7
[M+HCOO]- 238.01794 155.1
[M+CH3COO]- 252.03359 178.6
[M+Na-2H]- 213.99441 140.5
[M]+ 193.01919 141.2
[M]- 193.02029 141.2
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