CID 24213862

1078611-21-8

Structural Information

Molecular Formula

C₉H₉Cl₂NO₂

SMILES

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

InChI

InChI=1S/C9H9Cl2NO2/c1-14-9(13)8(12)5-2-3-6(10)7(11)4-5/h2-4,8H,12H2,1H3

InChIKey

LKSNQOTUSKXUBR-UHFFFAOYSA-N

Compound name

methyl 2-amino-2-(3,4-dichlorophenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 233.00104 Da
Monoisotopic Mass: 2.2
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]+	234.00832	145.0
[M+Na]+	255.99026	154.3
[M-H]-	231.99376	148.1
[M+NH4]+	251.03486	164.0
[M+K]+	271.96420	149.9
[M+H-H2O]+	215.99830	141.3
[M+HCOO]-	277.99924	159.1
[M+CH3COO]-	292.01489	190.5
[M+Na-2H]-	253.97571	147.4
[M]+	233.00049	148.0
[M]-	233.00159	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe