CID 11752

2,4-dimethyl-3-pentanol

Structural Information

Molecular Formula

C₇H₁₆O

SMILES

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

InChI

InChI=1S/C7H16O/c1-5(2)7(8)6(3)4/h5-8H,1-4H3

InChIKey

BAYAKMPRFGNNFW-UHFFFAOYSA-N

Compound name

2,4-dimethylpentan-3-ol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 8
References: 3125
Patents: 116.12012 Da
Monoisotopic Mass: 2.3
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]+	117.127396	127.8
[M+Na]+	139.109338	133.6
[M-H]-	115.112844	126.8
[M+NH4]+	134.153943	149.9
[M+K]+	155.083278	134.1
[M+H-H2O]+	99.117380	123.8
[M+HCOO]-	161.118321	147.1
[M+CH3COO]-	175.133971	172.2
[M+Na-2H]-	137.094786	130.1
[M]+	116.11957142	127.0
[M]-	116.12066858	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe