CID 12477778

64605-35-2

Structural Information

Molecular Formula

C₈H₇Cl₂NO

SMILES

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

InChI

InChI=1S/C8H7Cl2NO/c9-4-7(12)5-2-1-3-6(10)8(5)11/h1-3H,4,11H2

InChIKey

KCQNZMIXFGHJLL-UHFFFAOYSA-N

Compound name

1-(2-amino-3-chlorophenyl)-2-chloroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 202.99046 Da
Monoisotopic Mass: 2.7
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]+	203.99774	138.0
[M+Na]+	225.97968	148.0
[M-H]-	201.98318	141.0
[M+NH4]+	221.02428	158.2
[M+K]+	241.95362	142.8
[M+H-H2O]+	185.98772	134.5
[M+HCOO]-	247.98866	153.1
[M+CH3COO]-	262.00431	185.3
[M+Na-2H]-	223.96513	142.1
[M]+	202.98991	139.7
[M]-	202.99101	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe