CID 80319

3-phenoxy-1-propanol

Structural Information

Molecular Formula

C₉H₁₂O₂

SMILES

C1=CC=C(C=C1)OCCCO

InChI

InChI=1S/C9H12O2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2

InChIKey

AWVDYRFLCAZENH-UHFFFAOYSA-N

Compound name

3-phenoxypropan-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 8043
Patents: 152.08372 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]+	153.090996	130.9
[M+Na]+	175.072938	137.8
[M-H]-	151.076444	133.0
[M+NH4]+	170.117543	151.3
[M+K]+	191.046878	136.1
[M+H-H2O]+	135.080980	125.3
[M+HCOO]-	197.081921	154.4
[M+CH3COO]-	211.097571	172.7
[M+Na-2H]-	173.058386	138.7
[M]+	152.08317142	131.8
[M]-	152.08426858	131.8

Literature stripe

literature stripe

Patent stripe

patents stripe