CID 6493

3-methyl-3-pentanol

Structural Information

Molecular Formula

C₆H₁₄O

SMILES

CCC(C)(CC)O

InChI

InChI=1S/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3

InChIKey

FRDAATYAJDYRNW-UHFFFAOYSA-N

Compound name

3-methylpentan-3-ol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 4
References: 16869
Patents: 102.10446 Da
Monoisotopic Mass: 1.4
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]+	103.111736	122.3
[M+Na]+	125.093678	129.6
[M-H]-	101.097184	121.6
[M+NH4]+	120.138283	145.3
[M+K]+	141.067618	129.4
[M+H-H2O]+	85.101720	119.0
[M+HCOO]-	147.102661	143.3
[M+CH3COO]-	161.118311	166.8
[M+Na-2H]-	123.079126	129.6
[M]+	102.10391142	122.7
[M]-	102.10500858	122.7

Literature stripe

literature stripe

Patent stripe

patents stripe