CID 86783

6-methylheptan-3-ol

Structural Information

Molecular Formula

C₈H₁₈O

SMILES

CCC(CCC(C)C)O

InChI

InChI=1S/C8H18O/c1-4-8(9)6-5-7(2)3/h7-9H,4-6H2,1-3H3

InChIKey

MNBIBGDICHMQFN-UHFFFAOYSA-N

Compound name

6-methylheptan-3-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 411
Patents: 130.13577 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]+	131.143046	132.6
[M+Na]+	153.124988	138.2
[M-H]-	129.128494	131.3
[M+NH4]+	148.169593	154.2
[M+K]+	169.098928	137.9
[M+H-H2O]+	113.133030	128.3
[M+HCOO]-	175.133971	152.5
[M+CH3COO]-	189.149621	174.3
[M+Na-2H]-	151.110436	135.6
[M]+	130.13522142	132.9
[M]-	130.13631858	132.9

Literature stripe

literature stripe

Patent stripe

patents stripe