CID 586582

Schembl10457193

Structural Information

Molecular Formula
C12H16O2
SMILES
CC1=C(C(CCC1=O)(C)C)C(=O)C=C
InChI
InChI=1S/C12H16O2/c1-5-9(13)11-8(2)10(14)6-7-12(11,3)4/h5H,1,6-7H2,2-4H3
InChIKey
PUPKIDHCSLDRTL-UHFFFAOYSA-N
Compound name
2,4,4-trimethyl-3-prop-2-enoylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

192.11504 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.122316 138.5
[M+Na]+ 215.104258 146.9
[M-H]- 191.107764 142.6
[M+NH4]+ 210.148863 160.7
[M+K]+ 231.078198 144.9
[M+H-H2O]+ 175.112300 134.5
[M+HCOO]- 237.113241 159.3
[M+CH3COO]- 251.128891 186.4
[M+Na-2H]- 213.089706 141.5
[M]+ 192.11449142 138.4
[M]- 192.11558858 138.4
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