CID 11815867

(3r)-3-methylcycloheptan-1-one

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

C[C@@H]1CCCCC(=O)C1

InChI

InChI=1S/C8H14O/c1-7-4-2-3-5-8(9)6-7/h7H,2-6H2,1H3/t7-/m1/s1

InChIKey

GSYFDULLCGVSNJ-SSDOTTSWSA-N

Compound name

(3R)-3-methylcycloheptan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 126.10446 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]+	127.11174	123.8
[M+Na]+	149.09368	133.1
[M+NH4]+	144.13828	132.3
[M+K]+	165.06762	128.7
[M-H]-	125.09718	125.7
[M+Na-2H]-	147.07913	129.4
[M]+	126.10391	125.6
[M]-	126.10501	125.6

Literature stripe

literature stripe

Patent stripe

patents stripe