CID 4088662

2-(2,1,3-benzothiadiazol-4-yl)acetic acid

Structural Information

Molecular Formula
C8H6N2O2S
SMILES
C1=CC2=NSN=C2C(=C1)CC(=O)O
InChI
InChI=1S/C8H6N2O2S/c11-7(12)4-5-2-1-3-6-8(5)10-13-9-6/h1-3H,4H2,(H,11,12)
InChIKey
JUOHNWGCIDUACA-UHFFFAOYSA-N
Compound name
2-(2,1,3-benzothiadiazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

194.015 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.02228 136.4
[M+Na]+ 217.00422 147.7
[M-H]- 193.00772 138.3
[M+NH4]+ 212.04882 156.3
[M+K]+ 232.97816 144.3
[M+H-H2O]+ 177.01226 130.6
[M+HCOO]- 239.01320 154.0
[M+CH3COO]- 253.02885 150.2
[M+Na-2H]- 214.98967 141.3
[M]+ 194.01445 140.6
[M]- 194.01555 140.6
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