CID 23541002

82544-82-9

Structural Information

Molecular Formula

C₉H₈N₄O₂

SMILES

COC(=O)C1=CC=C(C=C1)C2=NNN=N2

InChI

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

InChIKey

CBKWLHIPINYCIR-UHFFFAOYSA-N

Compound name

methyl 4-(2H-tetrazol-5-yl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 204.06473 Da
Monoisotopic Mass: 1.0
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	155.5
[M+NH4]+	222.09855	148.8
[M+K]+	243.02789	152.6
[M-H]-	203.05745	142.9
[M+Na-2H]-	225.03940	150.0
[M]+	204.06418	144.4
[M]-	204.06528	144.4

Literature stripe

literature stripe

Patent stripe

patents stripe