CID 165946567

5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorobenzoic acid

Structural Information

Molecular Formula
C11H9FN2O4
SMILES
C1CN(C(=O)NC1=O)C2=CC(=C(C=C2)F)C(=O)O
InChI
InChI=1S/C11H9FN2O4/c12-8-2-1-6(5-7(8)10(16)17)14-4-3-9(15)13-11(14)18/h1-2,5H,3-4H2,(H,16,17)(H,13,15,18)
InChIKey
MFVGBUWVDLJDDD-UHFFFAOYSA-N
Compound name
5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.05464 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.06192 152.3
[M+Na]+ 275.04386 160.3
[M-H]- 251.04736 152.6
[M+NH4]+ 270.08846 165.0
[M+K]+ 291.01780 156.1
[M+H-H2O]+ 235.05190 143.7
[M+HCOO]- 297.05284 166.9
[M+CH3COO]- 311.06849 188.9
[M+Na-2H]- 273.02931 153.5
[M]+ 252.05409 146.9
[M]- 252.05519 146.9
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

No patent data available for this compound.