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

10
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 133.8
[M+Na]+ 175.10934 144.4
[M-H]- 151.11284 139.7
[M+NH4]+ 170.15394 153.8
[M+K]+ 191.08328 142.3
[M+H-H2O]+ 135.11738 129.6
[M+HCOO]- 197.11832 153.5
[M+CH3COO]- 211.13397 183.0
[M+Na-2H]- 173.09479 139.6
[M]+ 152.11957 135.9
[M]- 152.12067 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