CID 84014588

5-methyl-2,1,3-benzothiadiazole-4-carboxylic acid

Structural Information

Molecular Formula
C8H6N2O2S
SMILES
CC1=C(C2=NSN=C2C=C1)C(=O)O
InChI
InChI=1S/C8H6N2O2S/c1-4-2-3-5-7(10-13-9-5)6(4)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
UUYLUFKBHLNFNT-UHFFFAOYSA-N
Compound name
5-methyl-2,1,3-benzothiadiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.015 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.02228 136.4
[M+Na]+ 217.00422 148.5
[M-H]- 193.00772 138.6
[M+NH4]+ 212.04882 156.6
[M+K]+ 232.97816 145.1
[M+H-H2O]+ 177.01226 130.8
[M+HCOO]- 239.01320 153.9
[M+CH3COO]- 253.02885 150.5
[M+Na-2H]- 214.98967 140.6
[M]+ 194.01445 141.0
[M]- 194.01555 141.0
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

No patent data available for this compound.