CID 44079

Acetylcarene

Structural Information

Molecular Formula
C12H18O
SMILES
CC1=CC2C(C2(C)C)CC1C(=O)C
InChI
InChI=1S/C12H18O/c1-7-5-10-11(12(10,3)4)6-9(7)8(2)13/h5,9-11H,6H2,1-4H3
InChIKey
DXLORVVCLBWYCC-UHFFFAOYSA-N
Compound name
1-(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl)ethanone
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

36
Patents

178.13577 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 139.6
[M+Na]+ 201.12499 150.1
[M-H]- 177.12849 145.6
[M+NH4]+ 196.16959 158.7
[M+K]+ 217.09893 147.8
[M+H-H2O]+ 161.13303 135.3
[M+HCOO]- 223.13397 159.2
[M+CH3COO]- 237.14962 189.2
[M+Na-2H]- 199.11044 144.3
[M]+ 178.13522 143.2
[M]- 178.13632 143.2
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

patents stripe