CID 136390

3-ethyl-2-methyl-3-pentanol

Structural Information

Molecular Formula

C₈H₁₈O

SMILES

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

InChI

InChI=1S/C8H18O/c1-5-8(9,6-2)7(3)4/h7,9H,5-6H2,1-4H3

InChIKey

DMHIJUVUPKCGLJ-UHFFFAOYSA-N

Compound name

3-ethyl-2-methylpentan-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 276
Patents: 130.13577 Da
Monoisotopic Mass: 2.5
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]+	131.14305	131.5
[M+Na]+	153.12499	137.8
[M-H]-	129.12849	130.5
[M+NH4]+	148.16959	153.3
[M+K]+	169.09893	137.5
[M+H-H2O]+	113.13303	127.9
[M+HCOO]-	175.13397	150.9
[M+CH3COO]-	189.14962	173.7
[M+Na-2H]-	151.11044	136.5
[M]+	130.13522	132.0
[M]-	130.13632	132.0

Literature stripe

literature stripe

Patent stripe

patents stripe