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
3
Annotation Hits

0
References

30
Patents

234.1256 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.13288 152.3
[M+Na]+ 257.11482 162.0
[M-H]- 233.11832 161.1
[M+NH4]+ 252.15942 168.2
[M+K]+ 273.08876 162.6
[M+H-H2O]+ 217.12286 147.2
[M+HCOO]- 279.12380 173.9
[M+CH3COO]- 293.13945 193.5
[M+Na-2H]- 255.10027 159.7
[M]+ 234.12505 160.0
[M]- 234.12615 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