CID 117275

Benzeneethanol, alpha-butyl-

Structural Information

Molecular Formula

C₁₂H₁₈O

SMILES

CCCCC(CC1=CC=CC=C1)O

InChI

InChI=1S/C12H18O/c1-2-3-9-12(13)10-11-7-5-4-6-8-11/h4-8,12-13H,2-3,9-10H2,1H3

InChIKey

JIYIWMCPWCFVCA-UHFFFAOYSA-N

Compound name

1-phenylhexan-2-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 118
Patents: 178.13577 Da
Monoisotopic Mass: 3.6
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]+	179.143046	142.1
[M+Na]+	201.124988	147.6
[M-H]-	177.128494	143.8
[M+NH4]+	196.169593	161.5
[M+K]+	217.098928	145.0
[M+H-H2O]+	161.133030	136.3
[M+HCOO]-	223.133971	163.4
[M+CH3COO]-	237.149621	180.6
[M+Na-2H]-	199.110436	147.0
[M]+	178.13522142	142.0
[M]-	178.13631858	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe