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

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe