CID 333944

4-(2-methyl-2h-tetrazol-5-yl)benzoic acid

Structural Information

Molecular Formula
C9H8N4O2
SMILES
CN1N=C(N=N1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C9H8N4O2/c1-13-11-8(10-12-13)6-2-4-7(5-3-6)9(14)15/h2-5H,1H3,(H,14,15)
InChIKey
UIFGGGQNSDTGGO-UHFFFAOYSA-N
Compound name
4-(2-methyltetrazol-5-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

54
Patents

204.06473 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.07201 142.4
[M+Na]+ 227.05395 152.4
[M-H]- 203.05745 143.4
[M+NH4]+ 222.09855 157.0
[M+K]+ 243.02789 149.2
[M+H-H2O]+ 187.06199 133.3
[M+HCOO]- 249.06293 161.9
[M+CH3COO]- 263.07858 182.0
[M+Na-2H]- 225.03940 147.2
[M]+ 204.06418 142.9
[M]- 204.06528 142.9
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