CID 57555427

1196047-14-9

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

CC1=C(C=CC(=C1)C(=O)OC)CN

InChI

InChI=1S/C10H13NO2/c1-7-5-8(10(12)13-2)3-4-9(7)6-11/h3-5H,6,11H2,1-2H3

InChIKey

CYGJEWIECWOXNH-UHFFFAOYSA-N

Compound name

methyl 4-(aminomethyl)-3-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 77
Patents: 179.09464 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]+	180.10192	138.4
[M+Na]+	202.08386	150.2
[M+NH4]+	197.12846	146.3
[M+K]+	218.05780	144.6
[M-H]-	178.08736	140.5
[M+Na-2H]-	200.06931	144.3
[M]+	179.09409	140.5
[M]-	179.09519	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe