CID 10956611

51582-41-3

Structural Information

Molecular Formula
C15H13NO4
SMILES
C1C(O1)C2=CC(=C(C=C2)OCC3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H13NO4/c17-16(18)13-8-12(15-10-20-15)6-7-14(13)19-9-11-4-2-1-3-5-11/h1-8,15H,9-10H2
InChIKey
MOGUBMMGIJLRHQ-UHFFFAOYSA-N
Compound name
2-(3-nitro-4-phenylmethoxyphenyl)oxirane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

163
Patents

271.08447 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.091746 153.2
[M+Na]+ 294.073688 161.3
[M-H]- 270.077194 164.3
[M+NH4]+ 289.118293 162.5
[M+K]+ 310.047628 155.2
[M+H-H2O]+ 254.081730 149.4
[M+HCOO]- 316.082671 178.2
[M+CH3COO]- 330.098321 194.6
[M+Na-2H]- 292.059136 161.9
[M]+ 271.08392142 156.5
[M]- 271.08501858 156.5
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