CID 11702

3-ethyl-3-pentanol

Structural Information

Molecular Formula

C₇H₁₆O

SMILES

CCC(CC)(CC)O

InChI

InChI=1S/C7H16O/c1-4-7(8,5-2)6-3/h8H,4-6H2,1-3H3

InChIKey

XKIRHOWVQWCYBT-UHFFFAOYSA-N

Compound name

3-ethylpentan-3-ol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 4
References: 4723
Patents: 116.12012 Da
Monoisotopic Mass: 2.1
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	127.0
[M+Na]+	139.109338	133.9
[M-H]-	115.112844	126.1
[M+NH4]+	134.153943	149.4
[M+K]+	155.083278	133.4
[M+H-H2O]+	99.117380	123.5
[M+HCOO]-	161.118321	147.7
[M+CH3COO]-	175.133971	169.9
[M+Na-2H]-	137.094786	133.7
[M]+	116.11957142	127.8
[M]-	116.12066858	127.8

Literature stripe

literature stripe

Patent stripe

patents stripe