CID 263027

1-butylglycerin

Structural Information

Molecular Formula

C₇H₁₆O₃

SMILES

CCCCOCC(CO)O

InChI

InChI=1S/C7H16O3/c1-2-3-4-10-6-7(9)5-8/h7-9H,2-6H2,1H3

InChIKey

JCYHHICXJAGYEL-UHFFFAOYSA-N

Compound name

3-butoxypropane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 1191
Patents: 148.10994 Da
Monoisotopic Mass: 0.0
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]+	149.117216	134.3
[M+Na]+	171.099158	140.0
[M-H]-	147.102664	131.5
[M+NH4]+	166.143763	154.3
[M+K]+	187.073098	139.5
[M+H-H2O]+	131.107200	129.8
[M+HCOO]-	193.108141	154.5
[M+CH3COO]-	207.123791	171.6
[M+Na-2H]-	169.084606	138.5
[M]+	148.10939142	135.8
[M]-	148.11048858	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe