CID 212991

1,3-propanediol, 2-ethyl-2-pentyl-

Structural Information

Molecular Formula

C₁₀H₂₂O₂

SMILES

CCCCCC(CC)(CO)CO

InChI

InChI=1S/C10H22O2/c1-3-5-6-7-10(4-2,8-11)9-12/h11-12H,3-9H2,1-2H3

InChIKey

FKXLOGLAYTUOFK-UHFFFAOYSA-N

Compound name

2-ethyl-2-pentylpropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 174.16199 Da
Monoisotopic Mass: 2.4
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]+	175.16927	144.9
[M+Na]+	197.15121	150.0
[M-H]-	173.15471	141.9
[M+NH4]+	192.19581	164.1
[M+K]+	213.12515	148.2
[M+H-H2O]+	157.15925	140.7
[M+HCOO]-	219.16019	163.3
[M+CH3COO]-	233.17584	178.2
[M+Na-2H]-	195.13666	149.4
[M]+	174.16144	146.3
[M]-	174.16254	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe