CID 22337995

1-(2-fluoro-3-hydroxy-6-nitrophenyl)propan-2-one

Structural Information

Molecular Formula
C9H8FNO4
SMILES
CC(=O)CC1=C(C=CC(=C1F)O)[N+](=O)[O-]
InChI
InChI=1S/C9H8FNO4/c1-5(12)4-6-7(11(14)15)2-3-8(13)9(6)10/h2-3,13H,4H2,1H3
InChIKey
IPRZVDNMKMONNN-UHFFFAOYSA-N
Compound name
1-(2-fluoro-3-hydroxy-6-nitrophenyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

213.04373 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.05101 139.3
[M+Na]+ 236.03295 147.8
[M-H]- 212.03645 141.1
[M+NH4]+ 231.07755 156.9
[M+K]+ 252.00689 141.8
[M+H-H2O]+ 196.04099 137.7
[M+HCOO]- 258.04193 162.1
[M+CH3COO]- 272.05758 179.8
[M+Na-2H]- 234.01840 144.3
[M]+ 213.04318 137.8
[M]- 213.04428 137.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe