CID 10942489

(1r,5r)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one

Structural Information

Molecular Formula
C9H12O
SMILES
CC1([C@@H]2C[C@H]1C(=O)C=C2)C
InChI
InChI=1S/C9H12O/c1-9(2)6-3-4-8(10)7(9)5-6/h3-4,6-7H,5H2,1-2H3/t6-,7-/m0/s1
InChIKey
NNPXUZFTLBPVNP-BQBZGAKWSA-N
Compound name
(1R,5R)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

136.08882 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.096096 136.1
[M+Na]+ 159.078038 143.8
[M-H]- 135.081544 136.5
[M+NH4]+ 154.122643 158.1
[M+K]+ 175.051978 144.6
[M+H-H2O]+ 119.086080 128.7
[M+HCOO]- 181.087021 151.6
[M+CH3COO]- 195.102671 182.7
[M+Na-2H]- 157.063486 147.1
[M]+ 136.08827142 148.6
[M]- 136.08936858 148.6
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