CID 49757537

63603-10-1

Structural Information

Molecular Formula

C₉H₁₀ClNO₃

SMILES

COC1=CC(=CC(=C1Cl)N)C(=O)OC

InChI

InChI=1S/C9H10ClNO3/c1-13-7-4-5(9(12)14-2)3-6(11)8(7)10/h3-4H,11H2,1-2H3

InChIKey

XUOMUTYNGPAHPH-UHFFFAOYSA-N

Compound name

methyl 3-amino-4-chloro-5-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 215.03493 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]+	216.04221	141.7
[M+Na]+	238.02415	151.8
[M-H]-	214.02765	145.8
[M+NH4]+	233.06875	161.4
[M+K]+	253.99809	149.1
[M+H-H2O]+	198.03219	137.1
[M+HCOO]-	260.03313	162.1
[M+CH3COO]-	274.04878	188.3
[M+Na-2H]-	236.00960	145.4
[M]+	215.03438	146.0
[M]-	215.03548	146.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe