CID 126569

Fluoro-willardiine

Structural Information

Molecular Formula
C7H8FN3O4
SMILES
C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)F
InChI
InChI=1S/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1
InChIKey
DBWPFHJYSTVBCZ-BYPYZUCNSA-N
Compound name
(2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

31
References

122
Patents

217.04988 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.05716 140.7
[M+Na]+ 240.03910 150.1
[M-H]- 216.04260 138.3
[M+NH4]+ 235.08370 154.8
[M+K]+ 256.01304 147.1
[M+H-H2O]+ 200.04714 133.1
[M+HCOO]- 262.04808 159.1
[M+CH3COO]- 276.06373 184.3
[M+Na-2H]- 238.02455 143.2
[M]+ 217.04933 137.8
[M]- 217.05043 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

literature stripe

Patent stripe

patents stripe