CID 31433

1-phenyl-1,2-butanediol

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

CCC(C(C1=CC=CC=C1)O)O

InChI

InChI=1S/C10H14O2/c1-2-9(11)10(12)8-6-4-3-5-7-8/h3-7,9-12H,2H2,1H3

InChIKey

WFSOUGZEVPHHSM-UHFFFAOYSA-N

Compound name

1-phenylbutane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 166.09938 Da
Monoisotopic Mass: 1.3
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]+	167.106656	137.0
[M+Na]+	189.088598	142.5
[M-H]-	165.092104	137.6
[M+NH4]+	184.133203	156.0
[M+K]+	205.062538	140.5
[M+H-H2O]+	149.096640	131.6
[M+HCOO]-	211.097581	156.6
[M+CH3COO]-	225.113231	174.8
[M+Na-2H]-	187.074046	141.1
[M]+	166.09883142	135.0
[M]-	166.09992858	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe