CID 3045489

3-(decyloxy)-1-propanol

Structural Information

Molecular Formula

C₁₃H₂₈O₂

SMILES

CCCCCCCCCCOCCCO

InChI

InChI=1S/C13H28O2/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14/h14H,2-13H2,1H3

InChIKey

CFBISZHYSTVKKB-UHFFFAOYSA-N

Compound name

3-decoxypropan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 216.20892 Da
Monoisotopic Mass: 4.3
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]+	217.216196	157.6
[M+Na]+	239.198138	161.4
[M-H]-	215.201644	155.1
[M+NH4]+	234.242743	175.7
[M+K]+	255.172078	159.4
[M+H-H2O]+	199.206180	151.8
[M+HCOO]-	261.207121	178.0
[M+CH3COO]-	275.222771	189.6
[M+Na-2H]-	237.183586	160.4
[M]+	216.20837142	162.5
[M]-	216.20946858	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe