CID 82457

3-butoxy-1-propanol

Structural Information

Molecular Formula

C₇H₁₆O₂

SMILES

CCCCOCCCO

InChI

InChI=1S/C7H16O2/c1-2-3-6-9-7-4-5-8/h8H,2-7H2,1H3

InChIKey

NTKBNCABAMQDIG-UHFFFAOYSA-N

Compound name

3-butoxypropan-1-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 12250
Patents: 132.11504 Da
Monoisotopic Mass: 1.0
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]+	133.122316	130.1
[M+Na]+	155.104258	136.5
[M-H]-	131.107764	128.8
[M+NH4]+	150.148863	151.7
[M+K]+	171.078198	136.1
[M+H-H2O]+	115.112300	125.6
[M+HCOO]-	177.113241	152.6
[M+CH3COO]-	191.128891	171.5
[M+Na-2H]-	153.089706	136.2
[M]+	132.11449142	132.8
[M]-	132.11558858	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe