CID 19349

3567-82-6

Structural Information

Molecular Formula

C₈H₉Cl₂NO

SMILES

C1=CC(=C(C=C1C(CN)O)Cl)Cl

InChI

InChI=1S/C8H9Cl2NO/c9-6-2-1-5(3-7(6)10)8(12)4-11/h1-3,8,12H,4,11H2

InChIKey

KAFHLYIMFOUYGL-UHFFFAOYSA-N

Compound name

2-amino-1-(3,4-dichlorophenyl)ethanol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 88
Patents: 205.00612 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]+	206.01340	139.2
[M+Na]+	227.99534	148.5
[M-H]-	203.99884	140.8
[M+NH4]+	223.03994	158.7
[M+K]+	243.96928	143.0
[M+H-H2O]+	188.00338	135.9
[M+HCOO]-	250.00432	152.6
[M+CH3COO]-	264.01997	183.6
[M+Na-2H]-	225.98079	142.8
[M]+	205.00557	139.8
[M]-	205.00667	139.8

Literature stripe

literature stripe

Patent stripe

patents stripe