CID 447196

Iodo-willardiine

Structural Information

Molecular Formula
C7H8IN3O4
SMILES
C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)I
InChI
InChI=1S/C7H8IN3O4/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
AXXYLTBQIQBTES-BYPYZUCNSA-N
Compound name
(2S)-2-amino-3-(5-iodo-2,4-dioxopyrimidin-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

91
Patents

324.95596 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.96324 155.5
[M+Na]+ 347.94518 157.3
[M-H]- 323.94868 147.6
[M+NH4]+ 342.98978 164.8
[M+K]+ 363.91912 160.3
[M+H-H2O]+ 307.95322 145.0
[M+HCOO]- 369.95416 169.6
[M+CH3COO]- 383.96981 192.9
[M+Na-2H]- 345.93063 145.8
[M]+ 324.95541 151.2
[M]- 324.95651 151.2
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