CID 712932

4-(5-amino-1,3,4-thiadiazol-2-yl)benzoic acid

Structural Information

Molecular Formula
C9H7N3O2S
SMILES
C1=CC(=CC=C1C2=NN=C(S2)N)C(=O)O
InChI
InChI=1S/C9H7N3O2S/c10-9-12-11-7(15-9)5-1-3-6(4-2-5)8(13)14/h1-4H,(H2,10,12)(H,13,14)
InChIKey
LQHNMNCRCCSJQW-UHFFFAOYSA-N
Compound name
4-(5-amino-1,3,4-thiadiazol-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

221.0259 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.03318 144.6
[M+Na]+ 244.01512 154.3
[M-H]- 220.01862 148.2
[M+NH4]+ 239.05972 161.6
[M+K]+ 259.98906 150.2
[M+H-H2O]+ 204.02316 137.5
[M+HCOO]- 266.02410 162.4
[M+CH3COO]- 280.03975 184.2
[M+Na-2H]- 242.00057 146.3
[M]+ 221.02535 144.9
[M]- 221.02645 144.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe