CID 77376

1-methylcycloheptanol

Structural Information

Molecular Formula

C₈H₁₆O

SMILES

CC1(CCCCCC1)O

InChI

InChI=1S/C8H16O/c1-8(9)6-4-2-3-5-7-8/h9H,2-7H2,1H3

InChIKey

XFFKAYOHINCUNU-UHFFFAOYSA-N

Compound name

1-methylcycloheptan-1-ol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 572
Patents: 128.12012 Da
Monoisotopic Mass: 1.9
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]+	129.12740	124.0
[M+Na]+	151.10934	127.1
[M-H]-	127.11284	126.7
[M+NH4]+	146.15394	145.5
[M+K]+	167.08328	129.8
[M+H-H2O]+	111.11738	120.2
[M+HCOO]-	173.11832	142.4
[M+CH3COO]-	187.13397	171.0
[M+Na-2H]-	149.09479	130.0
[M]+	128.11957	116.0
[M]-	128.12067	116.0

Literature stripe

literature stripe

Patent stripe

patents stripe