CID 227397

4-methylcycloheptanone

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

CC1CCCC(=O)CC1

InChI

InChI=1S/C8H14O/c1-7-3-2-4-8(9)6-5-7/h7H,2-6H2,1H3

InChIKey

WXVNSHRGPVHBPD-UHFFFAOYSA-N

Compound name

4-methylcycloheptan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 290
Patents: 126.10446 Da
Monoisotopic Mass: 1.7
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]+	127.111736	120.6
[M+Na]+	149.093678	124.4
[M-H]-	125.097184	124.7
[M+NH4]+	144.138283	141.2
[M+K]+	165.067618	127.8
[M+H-H2O]+	109.101720	116.6
[M+HCOO]-	171.102661	140.7
[M+CH3COO]-	185.118311	174.1
[M+Na-2H]-	147.079126	125.7
[M]+	126.10391142	114.0
[M]-	126.10500858	114.0

Literature stripe

literature stripe

Patent stripe

patents stripe