CID 12235

2,4-dimethyl-2-pentanol

Structural Information

Molecular Formula

C₇H₁₆O

SMILES

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

InChI

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

InChIKey

FMLSQAUAAGVTJO-UHFFFAOYSA-N

Compound name

2,4-dimethylpentan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2052
Patents: 116.12012 Da
Monoisotopic Mass: 1.8
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]+	117.12740	126.8
[M+Na]+	139.10934	133.5
[M-H]-	115.11284	126.0
[M+NH4]+	134.15394	149.1
[M+K]+	155.08328	133.5
[M+H-H2O]+	99.117380	123.4
[M+HCOO]-	161.11832	146.5
[M+CH3COO]-	175.13397	170.7
[M+Na-2H]-	137.09479	132.3
[M]+	116.11957	126.9
[M]-	116.12067	126.9

Literature stripe

literature stripe

Patent stripe

patents stripe