CID 5747969

(3,4-dihydroxy-5-nitrophenyl)phenylmethanone

Structural Information

Molecular Formula
C13H9NO5
SMILES
C1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H9NO5/c15-11-7-9(6-10(13(11)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H
InChIKey
MCOIDMKILOXTJS-UHFFFAOYSA-N
Compound name
(3,4-dihydroxy-5-nitrophenyl)-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

28
Patents

259.04807 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.05535 152.6
[M+Na]+ 282.03729 159.4
[M-H]- 258.04079 157.4
[M+NH4]+ 277.08189 166.8
[M+K]+ 298.01123 152.1
[M+H-H2O]+ 242.04533 150.1
[M+HCOO]- 304.04627 175.1
[M+CH3COO]- 318.06192 184.7
[M+Na-2H]- 280.02274 158.2
[M]+ 259.04752 150.5
[M]- 259.04862 150.5
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