CID 11378820

2-(azidomethyl)benzoic acid

Structural Information

Molecular Formula

C₈H₇N₃O₂

SMILES

C1=CC=C(C(=C1)CN=[N+]=[N-])C(=O)O

InChI

InChI=1S/C8H7N3O2/c9-11-10-5-6-3-1-2-4-7(6)8(12)13/h1-4H,5H2,(H,12,13)

InChIKey

ORCSGHDQLXIMQT-UHFFFAOYSA-N

Compound name

2-(azidomethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 122
Patents: 177.05383 Da
Monoisotopic Mass: 3.0
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]+	178.06111	134.5
[M+Na]+	200.04305	146.7
[M+NH4]+	195.08765	142.5
[M+K]+	216.01699	142.8
[M-H]-	176.04655	138.9
[M+Na-2H]-	198.02850	141.8
[M]+	177.05328	137.1
[M]-	177.05438	137.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe