CID 10057860

3,7,7-trimethyl-bicyclo[4.1.0]hept-3-ene-2,5-dione

Structural Information

Molecular Formula
C10H12O2
SMILES
CC1=CC(=O)[C@@H]2[C@H](C1=O)C2(C)C
InChI
InChI=1S/C10H12O2/c1-5-4-6(11)7-8(9(5)12)10(7,2)3/h4,7-8H,1-3H3/t7-,8-/m1/s1
InChIKey
BBRJZZUFDYMNIY-HTQZYQBOSA-N
Compound name
(1S,6R)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

164.08372 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.090996 133.5
[M+Na]+ 187.072938 146.3
[M-H]- 163.076444 140.2
[M+NH4]+ 182.117543 153.3
[M+K]+ 203.046878 143.6
[M+H-H2O]+ 147.080980 129.6
[M+HCOO]- 209.081921 155.0
[M+CH3COO]- 223.097571 184.9
[M+Na-2H]- 185.058386 139.7
[M]+ 164.08317142 138.2
[M]- 164.08426858 138.2
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

No patent data available for this compound.