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]+ 195.022276 136.4
[M+Na]+ 217.004218 148.5
[M-H]- 193.007724 138.6
[M+NH4]+ 212.048823 156.6
[M+K]+ 232.978158 145.1
[M+H-H2O]+ 177.012260 130.8
[M+HCOO]- 239.013201 153.9
[M+CH3COO]- 253.028851 150.5
[M+Na-2H]- 214.989666 140.6
[M]+ 194.01445142 141.0
[M]- 194.01554858 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.