CID 57445597

622847-36-3

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

COC1=C(C=CC(=C1)C(=O)OC)CN

InChI

InChI=1S/C10H13NO3/c1-13-9-5-7(10(12)14-2)3-4-8(9)6-11/h3-5H,6,11H2,1-2H3

InChIKey

NNOBUPILNNMONK-UHFFFAOYSA-N

Compound name

methyl 4-(aminomethyl)-3-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 65
Patents: 195.08954 Da
Monoisotopic Mass: 0.6
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]+	196.09682	141.5
[M+Na]+	218.07876	152.7
[M+NH4]+	213.12336	148.8
[M+K]+	234.05270	147.7
[M-H]-	194.08226	143.0
[M+Na-2H]-	216.06421	146.9
[M]+	195.08899	143.3
[M]-	195.09009	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe