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

21235
Patents

138.10446 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.11174 130.0
[M+Na]+ 161.09368 139.5
[M+NH4]+ 156.13828 141.5
[M+K]+ 177.06762 135.0
[M-H]- 137.09718 130.7
[M+Na-2H]- 159.07913 133.2
[M]+ 138.10391 131.5
[M]- 138.10501 131.5
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