CID 131154

2-phenyloxirane-2-carboxylate

Structural Information

Molecular Formula
C9H8O3
SMILES
C1C(O1)(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C9H8O3/c10-8(11)9(6-12-9)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
InChIKey
KJOJTPANXQIYQH-UHFFFAOYSA-N
Compound name
2-phenyloxirane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

255
Patents

164.04735 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.054626 131.1
[M+Na]+ 187.036568 140.9
[M-H]- 163.040074 138.7
[M+NH4]+ 182.081173 146.7
[M+K]+ 203.010508 140.7
[M+H-H2O]+ 147.044610 125.8
[M+HCOO]- 209.045551 153.3
[M+CH3COO]- 223.061201 176.5
[M+Na-2H]- 185.022016 140.2
[M]+ 164.04680142 134.5
[M]- 164.04789858 134.5
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