CID 3019990

Einecs 283-345-1

Structural Information

Molecular Formula
C12H20O
SMILES
CCC(=O)C1CC(CC(=C1)C)(C)C
InChI
InChI=1S/C12H20O/c1-5-11(13)10-6-9(2)7-12(3,4)8-10/h6,10H,5,7-8H2,1-4H3
InChIKey
KCVALAPENKEXQL-UHFFFAOYSA-N
Compound name
1-(3,5,5-trimethylcyclohex-2-en-1-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.15141 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.158686 140.1
[M+Na]+ 203.140628 147.1
[M-H]- 179.144134 143.8
[M+NH4]+ 198.185233 162.7
[M+K]+ 219.114568 145.7
[M+H-H2O]+ 163.148670 135.7
[M+HCOO]- 225.149611 160.3
[M+CH3COO]- 239.165261 185.0
[M+Na-2H]- 201.126076 143.6
[M]+ 180.15086142 139.5
[M]- 180.15195858 139.5
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

No patent data available for this compound.