CID 103688

Ethyl 3-p-tolyloxirane-2-carboxylate

Structural Information

Molecular Formula
C12H14O3
SMILES
CCOC(=O)C1C(O1)C2=CC=C(C=C2)C
InChI
InChI=1S/C12H14O3/c1-3-14-12(13)11-10(15-11)9-6-4-8(2)5-7-9/h4-7,10-11H,3H2,1-2H3
InChIKey
UMSHXRVBYUKRDF-UHFFFAOYSA-N
Compound name
ethyl 3-(4-methylphenyl)oxirane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

63
Patents

206.0943 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.101576 143.4
[M+Na]+ 229.083518 153.4
[M-H]- 205.087024 152.2
[M+NH4]+ 224.128123 156.8
[M+K]+ 245.057458 152.3
[M+H-H2O]+ 189.091560 136.6
[M+HCOO]- 251.092501 166.3
[M+CH3COO]- 265.108151 189.6
[M+Na-2H]- 227.068966 149.0
[M]+ 206.09375142 149.8
[M]- 206.09484858 149.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe