CID 10855659

Rac-(1r,4s,5r)-4,6,6-trimethylbicyclo[3.1.1]heptan-2-one

Structural Information

Molecular Formula
C10H16O
SMILES
C[C@@H]1CC(=O)[C@H]2C[C@@H]1C2(C)C
InChI
InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-/m1/s1
InChIKey
QKGNSWNKNMFYRE-GJMOJQLCSA-N
Compound name
(1S,4R,5S)-4,6,6-trimethylbicyclo[3.1.1]heptan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

152.12012 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.12740 142.3
[M+Na]+ 175.10934 149.3
[M-H]- 151.11284 142.3
[M+NH4]+ 170.15394 163.8
[M+K]+ 191.08328 150.1
[M+H-H2O]+ 135.11738 135.0
[M+HCOO]- 197.11832 155.9
[M+CH3COO]- 211.13397 187.1
[M+Na-2H]- 173.09479 151.1
[M]+ 152.11957 153.9
[M]- 152.12067 153.9
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