CID 3495594

Ro 41-0960

Structural Information

Molecular Formula
C13H8FNO5
SMILES
C1=CC=C(C(=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-])F
InChI
InChI=1S/C13H8FNO5/c14-9-4-2-1-3-8(9)12(17)7-5-10(15(19)20)13(18)11(16)6-7/h1-6,16,18H
InChIKey
RQPAUNZYTYHKHA-UHFFFAOYSA-N
Compound name
(3,4-dihydroxy-5-nitrophenyl)-(2-fluorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

43
References

38
Patents

277.03867 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.04595 155.4
[M+Na]+ 300.02789 168.5
[M+NH4]+ 295.07249 161.2
[M+K]+ 316.00183 166.4
[M-H]- 276.03139 157.5
[M+Na-2H]- 298.01334 161.4
[M]+ 277.03812 157.5
[M]- 277.03922 157.5
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