CID 226593

2-ethylcycloheptan-1-one

Structural Information

Molecular Formula
C9H16O
SMILES
CCC1CCCCCC1=O
InChI
InChI=1S/C9H16O/c1-2-8-6-4-3-5-7-9(8)10/h8H,2-7H2,1H3
InChIKey
NAFAJFUPGSGMJP-UHFFFAOYSA-N
Compound name
2-ethylcycloheptan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

111
Patents

140.12012 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.12740 125.1
[M+Na]+ 163.10934 128.5
[M-H]- 139.11284 129.0
[M+NH4]+ 158.15394 145.2
[M+K]+ 179.08328 131.6
[M+H-H2O]+ 123.11738 120.8
[M+HCOO]- 185.11832 144.9
[M+CH3COO]- 199.13397 177.0
[M+Na-2H]- 161.09479 129.6
[M]+ 140.11957 118.8
[M]- 140.12067 118.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe