CID 555192

2-(1h-1,2,3,4-tetrazol-5-yl)benzoic acid

Structural Information

Molecular Formula
C8H6N4O2
SMILES
C1=CC=C(C(=C1)C2=NNN=N2)C(=O)O
InChI
InChI=1S/C8H6N4O2/c13-8(14)6-4-2-1-3-5(6)7-9-11-12-10-7/h1-4H,(H,13,14)(H,9,10,11,12)
InChIKey
QRKJBXMXOAQYEC-UHFFFAOYSA-N
Compound name
2-(2H-tetrazol-5-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

54
Patents

190.04907 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.056346 138.3
[M+Na]+ 213.038288 147.4
[M-H]- 189.041794 137.7
[M+NH4]+ 208.082893 152.4
[M+K]+ 229.012228 143.6
[M+H-H2O]+ 173.046330 129.4
[M+HCOO]- 235.047271 156.7
[M+CH3COO]- 249.062921 150.0
[M+Na-2H]- 211.023736 144.0
[M]+ 190.04852142 136.2
[M]- 190.04961858 136.2
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