CID 333942

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

190
Patents

190.04907 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.05635 138.3
[M+Na]+ 213.03829 147.4
[M-H]- 189.04179 137.7
[M+NH4]+ 208.08289 152.4
[M+K]+ 229.01223 143.6
[M+H-H2O]+ 173.04633 129.4
[M+HCOO]- 235.04727 156.7
[M+CH3COO]- 249.06292 150.0
[M+Na-2H]- 211.02374 144.0
[M]+ 190.04852 136.2
[M]- 190.04962 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