CID 583239

Butyl 3-methyl-3-phenyloxirane-2-carboxylate

Structural Information

Molecular Formula
C14H18O3
SMILES
CCCCOC(=O)C1C(O1)(C)C2=CC=CC=C2
InChI
InChI=1S/C14H18O3/c1-3-4-10-16-13(15)12-14(2,17-12)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKey
AWOJEIWMCLENLY-UHFFFAOYSA-N
Compound name
butyl 3-methyl-3-phenyloxirane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

234.1256 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.132876 152.9
[M+Na]+ 257.114818 161.8
[M-H]- 233.118324 161.3
[M+NH4]+ 252.159423 166.8
[M+K]+ 273.088758 161.4
[M+H-H2O]+ 217.122860 146.6
[M+HCOO]- 279.123801 174.8
[M+CH3COO]- 293.139451 193.8
[M+Na-2H]- 255.100266 159.1
[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

No patent data available for this compound.