CID 140551

1,3-dimethylcyclopentanol

Structural Information

Molecular Formula

C₇H₁₄O

SMILES

CC1CCC(C1)(C)O

InChI

InChI=1S/C7H14O/c1-6-3-4-7(2,8)5-6/h6,8H,3-5H2,1-2H3

InChIKey

LLIFEWZQIYEVKX-UHFFFAOYSA-N

Compound name

1,3-dimethylcyclopentan-1-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 125
Patents: 114.10446 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]+	115.11174	123.6
[M+Na]+	137.09368	131.2
[M-H]-	113.09718	126.1
[M+NH4]+	132.13828	149.6
[M+K]+	153.06762	130.2
[M+H-H2O]+	97.101720	120.2
[M+HCOO]-	159.10266	145.4
[M+CH3COO]-	173.11831	166.2
[M+Na-2H]-	135.07913	128.7
[M]+	114.10391	120.8
[M]-	114.10501	120.8

Literature stripe

literature stripe

Patent stripe

patents stripe