CID 571728

Methyl 4-(aminomethyl)benzoate

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

COC(=O)C1=CC=C(C=C1)CN

InChI

InChI=1S/C9H11NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6,10H2,1H3

InChIKey

AQBJGAUQEJFPKZ-UHFFFAOYSA-N

Compound name

methyl 4-(aminomethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 2776
Patents: 165.07898 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]+	166.08626	134.2
[M+Na]+	188.06820	145.8
[M+NH4]+	183.11280	142.3
[M+K]+	204.04214	140.3
[M-H]-	164.07170	136.3
[M+Na-2H]-	186.05365	140.6
[M]+	165.07843	136.3
[M]-	165.07953	136.3

Literature stripe

literature stripe

Patent stripe

patents stripe