CID 12908581

2-methylheptandiol-2.3

Structural Information

Molecular Formula

C₈H₁₈O₂

SMILES

CCCCC(C(C)(C)O)O

InChI

InChI=1S/C8H18O2/c1-4-5-6-7(9)8(2,3)10/h7,9-10H,4-6H2,1-3H3

InChIKey

GPAKPLDUZKETOZ-UHFFFAOYSA-N

Compound name

2-methylheptane-2,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 79
Patents: 146.13068 Da
Monoisotopic Mass: 1.3
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	135.6
[M+Na]+	169.119898	141.4
[M-H]-	145.123404	133.1
[M+NH4]+	164.164503	156.0
[M+K]+	185.093838	140.6
[M+H-H2O]+	129.127940	131.9
[M+HCOO]-	191.128881	153.7
[M+CH3COO]-	205.144531	173.0
[M+Na-2H]-	167.105346	140.0
[M]+	146.13013142	135.6
[M]-	146.13122858	135.6

Literature stripe

literature stripe

Patent stripe

patents stripe