CID 54133192

Methyl 4-amino-3-chloro-2-methylbenzoate

Structural Information

Molecular Formula

C₉H₁₀ClNO₂

SMILES

CC1=C(C=CC(=C1Cl)N)C(=O)OC

InChI

InChI=1S/C9H10ClNO2/c1-5-6(9(12)13-2)3-4-7(11)8(5)10/h3-4H,11H2,1-2H3

InChIKey

NVUPMWDKEAFYSG-UHFFFAOYSA-N

Compound name

methyl 4-amino-3-chloro-2-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 199.04001 Da
Monoisotopic Mass: 2.1
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	138.9
[M+Na]+	222.02923	152.0
[M+NH4]+	217.07383	147.2
[M+K]+	238.00317	146.1
[M-H]-	198.03273	141.1
[M+Na-2H]-	220.01468	145.0
[M]+	199.03946	141.6
[M]-	199.04056	141.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe