CID 141324

2-allyl-2-methyl-1,3-cyclopentanedione

Structural Information

Molecular Formula
C9H12O2
SMILES
CC1(C(=O)CCC1=O)CC=C
InChI
InChI=1S/C9H12O2/c1-3-6-9(2)7(10)4-5-8(9)11/h3H,1,4-6H2,2H3
InChIKey
MCOMBKZMVPQQKK-UHFFFAOYSA-N
Compound name
2-methyl-2-prop-2-enylcyclopentane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

232
Patents

152.08372 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.090996 129.2
[M+Na]+ 175.072938 138.1
[M-H]- 151.076444 133.1
[M+NH4]+ 170.117543 154.4
[M+K]+ 191.046878 136.2
[M+H-H2O]+ 135.080980 125.7
[M+HCOO]- 197.081921 152.6
[M+CH3COO]- 211.097571 175.3
[M+Na-2H]- 173.058386 133.4
[M]+ 152.08317142 128.8
[M]- 152.08426858 128.8
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