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
2
Annotation Hits

0
References

10
Patents

224.14125 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.148526 150.0
[M+Na]+ 247.130468 156.6
[M-H]- 223.133974 153.5
[M+NH4]+ 242.175073 168.8
[M+K]+ 263.104408 155.6
[M+H-H2O]+ 207.138510 144.5
[M+HCOO]- 269.139451 169.4
[M+CH3COO]- 283.155101 193.1
[M+Na-2H]- 245.115916 149.9
[M]+ 224.14070142 151.3
[M]- 224.14179858 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