CID 604812

37148-48-4

Structural Information

Molecular Formula

C₈H₇Cl₂NO

SMILES

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

InChI

InChI=1S/C8H7Cl2NO/c1-4(12)5-2-6(9)8(11)7(10)3-5/h2-3H,11H2,1H3

InChIKey

JLPKZJDZXIKSCP-UHFFFAOYSA-N

Compound name

1-(4-amino-3,5-dichlorophenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 155
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	137.5
[M+Na]+	225.97968	148.4
[M-H]-	201.98318	140.9
[M+NH4]+	221.02428	158.0
[M+K]+	241.95362	143.3
[M+H-H2O]+	185.98772	134.3
[M+HCOO]-	247.98866	152.6
[M+CH3COO]-	262.00431	186.5
[M+Na-2H]-	223.96513	140.9
[M]+	202.98991	139.6
[M]-	202.99101	139.6

Literature stripe

literature stripe

Patent stripe

patents stripe