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

39
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 154.7
[M+Na]+ 300.02789 162.5
[M-H]- 276.03139 158.5
[M+NH4]+ 295.07249 168.5
[M+K]+ 316.00183 154.9
[M+H-H2O]+ 260.03593 151.5
[M+HCOO]- 322.03687 176.1
[M+CH3COO]- 336.05252 188.6
[M+Na-2H]- 298.01334 159.2
[M]+ 277.03812 152.0
[M]- 277.03922 152.0
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