CID 146531

Methyl 4-azidobenzoate

Structural Information

Molecular Formula

C₈H₇N₃O₂

SMILES

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

InChI

InChI=1S/C8H7N3O2/c1-13-8(12)6-2-4-7(5-3-6)10-11-9/h2-5H,1H3

InChIKey

RULRGDSQDQHZOK-UHFFFAOYSA-N

Compound name

methyl 4-azidobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 87
Patents: 177.05383 Da
Monoisotopic Mass: 2.9
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	133.5
[M+Na]+	200.04305	140.8
[M-H]-	176.04655	140.2
[M+NH4]+	195.08765	153.6
[M+K]+	216.01699	135.8
[M+H-H2O]+	160.05109	131.3
[M+HCOO]-	222.05203	164.8
[M+CH3COO]-	236.06768	182.5
[M+Na-2H]-	198.02850	143.7
[M]+	177.05328	132.8
[M]-	177.05438	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe