CID 6914595

3,4-dihydroxy-2-nitrobenzophenone

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

1
References

25
Patents

259.04807 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.055346 152.6
[M+Na]+ 282.037288 159.4
[M-H]- 258.040794 157.4
[M+NH4]+ 277.081893 166.8
[M+K]+ 298.011228 152.1
[M+H-H2O]+ 242.045330 150.1
[M+HCOO]- 304.046271 175.1
[M+CH3COO]- 318.061921 184.7
[M+Na-2H]- 280.022736 158.2
[M]+ 259.04752142 150.5
[M]- 259.04861858 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