CID 11194668

Methyl 4-[(methylamino)methyl]benzoate hydrochloride

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

CNCC1=CC=C(C=C1)C(=O)OC

InChI

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

InChIKey

JAUCAJFRFIPWIZ-UHFFFAOYSA-N

Compound name

methyl 4-(methylaminomethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 106
Patents: 179.09464 Da
Monoisotopic Mass: 1.7
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	137.9
[M+Na]+	202.08386	145.0
[M-H]-	178.08736	141.8
[M+NH4]+	197.12846	157.9
[M+K]+	218.05780	143.8
[M+H-H2O]+	162.09190	131.8
[M+HCOO]-	224.09284	162.9
[M+CH3COO]-	238.10849	183.6
[M+Na-2H]-	200.06931	144.0
[M]+	179.09409	139.3
[M]-	179.09519	139.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe