CID 440053

Dl-willardiine

Structural Information

Molecular Formula
C7H9N3O4
SMILES
C1=CN(C(=O)NC1=O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1
InChIKey
FACUYWPMDKTVFU-BYPYZUCNSA-N
Compound name
(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

56
References

232
Patents

199.05931 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.06659 139.4
[M+Na]+ 222.04853 148.8
[M+NH4]+ 217.09313 143.4
[M+K]+ 238.02247 146.9
[M-H]- 198.05203 136.9
[M+Na-2H]- 220.03398 142.2
[M]+ 199.05876 139.3
[M]- 199.05986 139.3
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

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