CID 14853286

Schembl22070414

Structural Information

Molecular Formula

C₉H₁₂ClNO

SMILES

CC1=C(C=C(C=C1)C(CO)N)Cl

InChI

InChI=1S/C9H12ClNO/c1-6-2-3-7(4-8(6)10)9(11)5-12/h2-4,9,12H,5,11H2,1H3

InChIKey

CVZQAXGCNWNQJE-UHFFFAOYSA-N

Compound name

2-amino-2-(3-chloro-4-methylphenyl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 185.06075 Da
Monoisotopic Mass: 1.1
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]+	186.06803	138.2
[M+Na]+	208.04997	146.8
[M-H]-	184.05347	140.4
[M+NH4]+	203.09457	158.2
[M+K]+	224.02391	142.5
[M+H-H2O]+	168.05801	133.9
[M+HCOO]-	230.05895	156.4
[M+CH3COO]-	244.07460	181.9
[M+Na-2H]-	206.03542	142.0
[M]+	185.06020	138.1
[M]-	185.06130	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe