CID 167842

Bromo-willardiine

Structural Information

Molecular Formula
C7H8BrN3O4
SMILES
C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)Br
InChI
InChI=1S/C7H8BrN3O4/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
AEKIJKSVXKWGRJ-BYPYZUCNSA-N
Compound name
(2S)-2-amino-3-(5-bromo-2,4-dioxopyrimidin-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

18
Patents

276.96982 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.97710 144.0
[M+Na]+ 299.95904 155.6
[M-H]- 275.96254 145.3
[M+NH4]+ 295.00364 159.3
[M+K]+ 315.93298 143.6
[M+H-H2O]+ 259.96708 142.3
[M+HCOO]- 321.96802 160.9
[M+CH3COO]- 335.98367 191.6
[M+Na-2H]- 297.94449 148.2
[M]+ 276.96927 160.6
[M]- 276.97037 160.6
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