CID 90877

23068-96-4

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
1
Annotation Hits

0
References

9
Patents

210.1256 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.13288 143.7
[M+Na]+ 233.11482 151.9
[M-H]- 209.11832 147.8
[M+NH4]+ 228.15942 165.3
[M+K]+ 249.08876 151.0
[M+H-H2O]+ 193.12286 139.4
[M+HCOO]- 255.12380 164.6
[M+CH3COO]- 269.13945 188.7
[M+Na-2H]- 231.10027 146.8
[M]+ 210.12505 145.7
[M]- 210.12615 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