CID 29098

2-methyl-3-heptyne-2,6-diol

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CC(CC#CC(C)(C)O)O

InChI

InChI=1S/C8H14O2/c1-7(9)5-4-6-8(2,3)10/h7,9-10H,5H2,1-3H3

InChIKey

GJZNBRCVPFRBHO-UHFFFAOYSA-N

Compound name

2-methylhept-3-yne-2,6-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 142.09938 Da
Monoisotopic Mass: 0.4
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]+	143.10666	134.9
[M+Na]+	165.08860	143.3
[M-H]-	141.09210	132.5
[M+NH4]+	160.13320	153.3
[M+K]+	181.06254	141.7
[M+H-H2O]+	125.09664	125.4
[M+HCOO]-	187.09758	148.1
[M+CH3COO]-	201.11323	179.3
[M+Na-2H]-	163.07405	138.6
[M]+	142.09883	129.0
[M]-	142.09993	129.0

Literature stripe

literature stripe

Patent stripe

patents stripe