CID 242930

2,4,4-trimethyl-1,2-pentanediol

Structural Information

Molecular Formula

C₈H₁₈O₂

SMILES

CC(C)(C)CC(C)(CO)O

InChI

InChI=1S/C8H18O2/c1-7(2,3)5-8(4,10)6-9/h9-10H,5-6H2,1-4H3

InChIKey

GPORQXXDDLVISL-UHFFFAOYSA-N

Compound name

2,4,4-trimethylpentane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 146.13068 Da
Monoisotopic Mass: 1.2
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]+	147.137956	135.1
[M+Na]+	169.119898	141.6
[M-H]-	145.123404	132.9
[M+NH4]+	164.164503	155.7
[M+K]+	185.093838	140.8
[M+H-H2O]+	129.127940	132.1
[M+HCOO]-	191.128881	152.6
[M+CH3COO]-	205.144531	172.0
[M+Na-2H]-	167.105346	141.6
[M]+	146.13013142	135.2
[M]-	146.13122858	135.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe