CID 12040

2-methyl-3-hexanol

Structural Information

Molecular Formula

C₇H₁₆O

SMILES

CCCC(C(C)C)O

InChI

InChI=1S/C7H16O/c1-4-5-7(8)6(2)3/h6-8H,4-5H2,1-3H3

InChIKey

RGRUUTLDBCWYBL-UHFFFAOYSA-N

Compound name

2-methylhexan-3-ol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 1492
Patents: 116.12012 Da
Monoisotopic Mass: 2.2
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]+	117.12740	127.9
[M+Na]+	139.10934	133.9
[M-H]-	115.11284	126.8
[M+NH4]+	134.15394	150.0
[M+K]+	155.08328	133.9
[M+H-H2O]+	99.117380	123.8
[M+HCOO]-	161.11832	148.1
[M+CH3COO]-	175.13397	171.3
[M+Na-2H]-	137.09479	131.4
[M]+	116.11957	127.8
[M]-	116.12067	127.8

Literature stripe

literature stripe

Patent stripe

patents stripe