CID 95229

7152-68-3

Structural Information

Molecular Formula
C15H11NO4
SMILES
C1=CC=C(C=C1)C(=O)C2C(O2)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C15H11NO4/c17-13(10-6-2-1-3-7-10)15-14(20-15)11-8-4-5-9-12(11)16(18)19/h1-9,14-15H
InChIKey
YYDCQFLIOWAXNZ-UHFFFAOYSA-N
Compound name
[3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

269.06882 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.076096 151.5
[M+Na]+ 292.058038 159.6
[M-H]- 268.061544 162.7
[M+NH4]+ 287.102643 160.7
[M+K]+ 308.031978 153.4
[M+H-H2O]+ 252.066080 148.0
[M+HCOO]- 314.067021 175.8
[M+CH3COO]- 328.082671 194.4
[M+Na-2H]- 290.043486 159.2
[M]+ 269.06827142 153.7
[M]- 269.06936858 153.7
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