CID 440053

(s)-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
4
Annotation Hits

56
References

243
Patents

199.05931 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.066586 138.6
[M+Na]+ 222.048528 147.0
[M-H]- 198.052034 137.1
[M+NH4]+ 217.093133 153.1
[M+K]+ 238.022468 144.4
[M+H-H2O]+ 182.056570 131.6
[M+HCOO]- 244.057511 158.0
[M+CH3COO]- 258.073161 180.3
[M+Na-2H]- 220.033976 142.3
[M]+ 199.05876142 136.4
[M]- 199.05985858 136.4
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