CID 93873

1-bicyclo[2.2.1]hept-2-ylethanone

Structural Information

Molecular Formula
C9H14O
SMILES
CC(=O)C1CC2CCC1C2
InChI
InChI=1S/C9H14O/c1-6(10)9-5-7-2-3-8(9)4-7/h7-9H,2-5H2,1H3
InChIKey
NDZIFIKZHLSCFR-UHFFFAOYSA-N
Compound name
1-(2-bicyclo[2.2.1]heptanyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

138.10446 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.111736 132.8
[M+Na]+ 161.093678 139.6
[M-H]- 137.097184 135.5
[M+NH4]+ 156.138283 159.6
[M+K]+ 177.067618 138.2
[M+H-H2O]+ 121.101720 128.9
[M+HCOO]- 183.102661 153.4
[M+CH3COO]- 197.118311 174.7
[M+Na-2H]- 159.079126 135.2
[M]+ 138.10391142 130.9
[M]- 138.10500858 130.9
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