CID 5743838

Ethyl 3-(2,4-dimethylcyclohex-3-en-1-yl)oxirane-2-carboxylate

Structural Information

Molecular Formula
C13H20O3
SMILES
CCOC(=O)C1C(O1)C2CCC(=CC2C)C
InChI
InChI=1S/C13H20O3/c1-4-15-13(14)12-11(16-12)10-6-5-8(2)7-9(10)3/h7,9-12H,4-6H2,1-3H3
InChIKey
LTCVMBPRCIDPHB-UHFFFAOYSA-N
Compound name
ethyl 3-(2,4-dimethylcyclohex-3-en-1-yl)oxirane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.14125 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.148526 150.3
[M+Na]+ 247.130468 158.8
[M-H]- 223.133974 158.5
[M+NH4]+ 242.175073 163.1
[M+K]+ 263.104408 157.8
[M+H-H2O]+ 207.138510 143.7
[M+HCOO]- 269.139451 169.9
[M+CH3COO]- 283.155101 194.4
[M+Na-2H]- 245.115916 152.9
[M]+ 224.14070142 154.8
[M]- 224.14179858 154.8
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.