CID 71587032

Fema no. 4653

Structural Information

Molecular Formula
C14H18O3
SMILES
CC[C@@]1([C@](O1)(C)C2=CC=CC=C2)C(=O)OCC
InChI
InChI=1S/C14H18O3/c1-4-14(12(15)16-5-2)13(3,17-14)11-9-7-6-8-10-11/h6-10H,4-5H2,1-3H3/t13-,14-/m0/s1
InChIKey
MNSJAWVIQMGRPA-KBPBESRZSA-N
Compound name
ethyl (2R,3S)-2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

23
Patents

234.1256 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.132876 152.3
[M+Na]+ 257.114818 162.0
[M-H]- 233.118324 161.1
[M+NH4]+ 252.159423 168.2
[M+K]+ 273.088758 162.6
[M+H-H2O]+ 217.122860 147.2
[M+HCOO]- 279.123801 173.9
[M+CH3COO]- 293.139451 193.5
[M+Na-2H]- 255.100266 159.7
[M]+ 234.12505142 160.0
[M]- 234.12614858 160.0
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