CID 511929

Schembl6182486

Structural Information

Molecular Formula
C18H12N2O4
SMILES
C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)OC3=NC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H12N2O4/c21-18(13-4-2-1-3-5-13)14-6-9-16(10-7-14)24-17-11-8-15(12-19-17)20(22)23/h1-12H
InChIKey
MAMPOAGZINFIJC-UHFFFAOYSA-N
Compound name
[4-(5-nitropyridin-2-yl)oxyphenyl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

320.0797 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.08698 172.1
[M+Na]+ 343.06892 177.5
[M-H]- 319.07242 180.4
[M+NH4]+ 338.11352 182.8
[M+K]+ 359.04286 169.5
[M+H-H2O]+ 303.07696 166.0
[M+HCOO]- 365.07790 195.3
[M+CH3COO]- 379.09355 200.6
[M+Na-2H]- 341.05437 179.1
[M]+ 320.07915 171.0
[M]- 320.08025 171.0
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