CID 213085

2-allyl-2-methyl-1,3-propanediol

Structural Information

Molecular Formula

C₇H₁₄O₂

SMILES

CC(CC=C)(CO)CO

InChI

InChI=1S/C7H14O2/c1-3-4-7(2,5-8)6-9/h3,8-9H,1,4-6H2,2H3

InChIKey

JJXSMZLINUIUFX-UHFFFAOYSA-N

Compound name

2-methyl-2-prop-2-enylpropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 130.09938 Da
Monoisotopic Mass: 0.6
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]+	131.106656	129.5
[M+Na]+	153.088598	136.3
[M-H]-	129.092104	127.1
[M+NH4]+	148.133203	150.4
[M+K]+	169.062538	134.6
[M+H-H2O]+	113.096640	126.0
[M+HCOO]-	175.097581	149.1
[M+CH3COO]-	189.113231	168.2
[M+Na-2H]-	151.074046	135.7
[M]+	130.09883142	129.1
[M]-	130.09992858	129.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe