CID 93073

3,3-dimethylbicyclo[2.2.1]heptan-2-one

Structural Information

Molecular Formula
C9H14O
SMILES
CC1(C2CCC(C2)C1=O)C
InChI
InChI=1S/C9H14O/c1-9(2)7-4-3-6(5-7)8(9)10/h6-7H,3-5H2,1-2H3
InChIKey
ZYPYEBYNXWUCEA-UHFFFAOYSA-N
Compound name
3,3-dimethylbicyclo[2.2.1]heptan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16408
Patents

138.10446 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.111736 130.2
[M+Na]+ 161.093678 139.3
[M-H]- 137.097184 133.7
[M+NH4]+ 156.138283 159.5
[M+K]+ 177.067618 137.3
[M+H-H2O]+ 121.101720 127.3
[M+HCOO]- 183.102661 151.9
[M+CH3COO]- 197.118311 174.6
[M+Na-2H]- 159.079126 134.6
[M]+ 138.10391142 129.7
[M]- 138.10500858 129.7
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