CID 3155249

64170-57-6

Structural Information

Molecular Formula

C₉H₈N₄O₂

SMILES

CC1=NN=NN1C2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C9H8N4O2/c1-6-10-11-12-13(6)8-4-2-7(3-5-8)9(14)15/h2-5H,1H3,(H,14,15)

InChIKey

LKOPFDHSPOYDJO-UHFFFAOYSA-N

Compound name

4-(5-methyltetrazol-1-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 204.06473 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	205.07201	142.9
[M+Na]+	227.05395	155.8
[M+NH4]+	222.09855	148.7
[M+K]+	243.02789	153.2
[M-H]-	203.05745	142.9
[M+Na-2H]-	225.03940	149.7
[M]+	204.06418	144.5
[M]-	204.06528	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe