CID 40151823

1370422-30-2

Structural Information

Molecular Formula

C₉H₁₀ClNO₂

SMILES

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

InChI

InChI=1S/C9H10ClNO2/c1-13-9(12)6-2-3-7(5-11)8(10)4-6/h2-4H,5,11H2,1H3

InChIKey

VXLLMVXXEXMLNL-UHFFFAOYSA-N

Compound name

methyl 4-(aminomethyl)-3-chlorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 199.04001 Da
Monoisotopic Mass: 1.3
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]+	200.04729	139.6
[M+Na]+	222.02923	148.9
[M-H]-	198.03273	143.3
[M+NH4]+	217.07383	159.7
[M+K]+	238.00317	145.5
[M+H-H2O]+	182.03727	134.9
[M+HCOO]-	244.03821	159.7
[M+CH3COO]-	258.05386	185.0
[M+Na-2H]-	220.01468	143.9
[M]+	199.03946	142.0
[M]-	199.04056	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe