CID 3827960

1-ethylbicyclo[2.2.1]heptan-2-one

Structural Information

Molecular Formula
C9H14O
SMILES
CCC12CCC(C1)CC2=O
InChI
InChI=1S/C9H14O/c1-2-9-4-3-7(6-9)5-8(9)10/h7H,2-6H2,1H3
InChIKey
VNBUGZMWZGUKGH-UHFFFAOYSA-N
Compound name
1-ethylbicyclo[2.2.1]heptan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

138.10446 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.11174 131.0
[M+Na]+ 161.09368 140.0
[M+NH4]+ 156.13828 142.4
[M+K]+ 177.06762 135.3
[M-H]- 137.09718 131.5
[M+Na-2H]- 159.07913 134.3
[M]+ 138.10391 132.3
[M]- 138.10501 132.3
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