CID 91120

3-methyl-5-isopropyl-4-carbethoxy-2-cyclohexene-1-one

Structural Information

Molecular Formula
C13H20O3
SMILES
CCOC(=O)C1C(CC(=O)C=C1C)C(C)C
InChI
InChI=1S/C13H20O3/c1-5-16-13(15)12-9(4)6-10(14)7-11(12)8(2)3/h6,8,11-12H,5,7H2,1-4H3
InChIKey
QBMOPULUXAKJTR-UHFFFAOYSA-N
Compound name
ethyl 2-methyl-4-oxo-6-propan-2-ylcyclohex-2-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

224.14125 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.14853 150.0
[M+Na]+ 247.13047 156.6
[M-H]- 223.13397 153.5
[M+NH4]+ 242.17507 168.8
[M+K]+ 263.10441 155.6
[M+H-H2O]+ 207.13851 144.5
[M+HCOO]- 269.13945 169.4
[M+CH3COO]- 283.15510 193.1
[M+Na-2H]- 245.11592 149.9
[M]+ 224.14070 151.3
[M]- 224.14180 151.3
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