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

11
Patents

194.015 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.022276 136.4
[M+Na]+ 217.004218 147.7
[M-H]- 193.007724 138.3
[M+NH4]+ 212.048823 156.3
[M+K]+ 232.978158 144.3
[M+H-H2O]+ 177.012260 130.6
[M+HCOO]- 239.013201 154.0
[M+CH3COO]- 253.028851 150.2
[M+Na-2H]- 214.989666 141.3
[M]+ 194.01445142 140.6
[M]- 194.01554858 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