CID 15450

Isooctan-1-ol

Structural Information

Molecular Formula

C₈H₁₈O

SMILES

CC(C)CCCCCO

InChI

InChI=1S/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3

InChIKey

BWDBEAQIHAEVLV-UHFFFAOYSA-N

Compound name

6-methylheptan-1-ol

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 3
References: 34759
Patents: 130.13577 Da
Monoisotopic Mass: 2.8
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	132.3
[M+Na]+	153.124988	138.1
[M-H]-	129.128494	131.0
[M+NH4]+	148.169593	154.0
[M+K]+	169.098928	137.4
[M+H-H2O]+	113.133030	128.0
[M+HCOO]-	175.133971	153.2
[M+CH3COO]-	189.149621	173.4
[M+Na-2H]-	151.110436	136.6
[M]+	130.13522142	133.3
[M]-	130.13631858	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe