CID 90877

Ethyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate

Structural Information

Molecular Formula
C12H18O3
SMILES
CCOC(=O)C1C(=CC(=O)CC1(C)C)C
InChI
InChI=1S/C12H18O3/c1-5-15-11(14)10-8(2)6-9(13)7-12(10,3)4/h6,10H,5,7H2,1-4H3
InChIKey
ZJFLUTUHAQHFCA-UHFFFAOYSA-N
Compound name
ethyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

210.1256 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.132876 143.7
[M+Na]+ 233.114818 151.9
[M-H]- 209.118324 147.8
[M+NH4]+ 228.159423 165.3
[M+K]+ 249.088758 151.0
[M+H-H2O]+ 193.122860 139.4
[M+HCOO]- 255.123801 164.6
[M+CH3COO]- 269.139451 188.7
[M+Na-2H]- 231.100266 146.8
[M]+ 210.12505142 145.7
[M]- 210.12614858 145.7
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