CID 107514

(1r,4r,6s)-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one

Structural Information

Molecular Formula
C10H16O
SMILES
C[C@@H]1C[C@H]2[C@H](C2(C)C)CC1=O
InChI
InChI=1S/C10H16O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-/m1/s1
InChIKey
ABSCYWMYRVUUIC-GJMOJQLCSA-N
Compound name
(1R,4R,6S)-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

23
Patents

152.12012 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.127396 133.8
[M+Na]+ 175.109338 144.4
[M-H]- 151.112844 139.7
[M+NH4]+ 170.153943 153.8
[M+K]+ 191.083278 142.3
[M+H-H2O]+ 135.117380 129.6
[M+HCOO]- 197.118321 153.5
[M+CH3COO]- 211.133971 183.0
[M+Na-2H]- 173.094786 139.6
[M]+ 152.11957142 135.9
[M]- 152.12066858 135.9
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