CID 45077771

6-methyl-2-benzothiazolecarboxylic acid

Structural Information

Molecular Formula
C9H7NO2S
SMILES
CC1=CC2=C(C=C1)N=C(S2)C(=O)O
InChI
InChI=1S/C9H7NO2S/c1-5-2-3-6-7(4-5)13-8(10-6)9(11)12/h2-4H,1H3,(H,11,12)
InChIKey
OIWCTIAIDPNAOO-UHFFFAOYSA-N
Compound name
6-methyl-1,3-benzothiazole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

193.01974 Da
Monoisotopic Mass

2.6
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

No literature data available for this compound.

Patent stripe

patents stripe