CID 17039436

21464-51-7

Structural Information

Molecular Formula

C₉H₁₂ClNO

SMILES

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

InChI

InChI=1S/C9H12ClNO/c10-8-4-2-1-3-7(8)9(11)5-6-12/h1-4,9,12H,5-6,11H2

InChIKey

MJTCBVJNSSTRIS-UHFFFAOYSA-N

Compound name

3-amino-3-(2-chlorophenyl)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
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	138.5
[M+Na]+	208.04997	146.1
[M-H]-	184.05347	140.3
[M+NH4]+	203.09457	158.1
[M+K]+	224.02391	141.8
[M+H-H2O]+	168.05801	133.9
[M+HCOO]-	230.05895	156.7
[M+CH3COO]-	244.07460	180.7
[M+Na-2H]-	206.03542	143.0
[M]+	185.06020	137.9
[M]-	185.06130	137.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe