CID 592849

Methyl 2-amino-6-chlorobenzoate

Structural Information

Molecular Formula

C₈H₈ClNO₂

SMILES

COC(=O)C1=C(C=CC=C1Cl)N

InChI

InChI=1S/C8H8ClNO2/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4H,10H2,1H3

InChIKey

BXRYSXCIRIKKJV-UHFFFAOYSA-N

Compound name

methyl 2-amino-6-chlorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 202
Patents: 185.02435 Da
Monoisotopic Mass: 2.0
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]+	186.031626	134.9
[M+Na]+	208.013568	144.6
[M-H]-	184.017074	138.7
[M+NH4]+	203.058173	155.5
[M+K]+	223.987508	141.4
[M+H-H2O]+	168.021610	130.4
[M+HCOO]-	230.022551	155.3
[M+CH3COO]-	244.038201	181.9
[M+Na-2H]-	205.999016	139.7
[M]+	185.02380142	136.9
[M]-	185.02489858	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe