CID 151978

Damvar

Structural Information

Molecular Formula
C9H13N3O4
SMILES
C(CCC(=O)O)CC1=C(N=C(NC1=O)N)O
InChI
InChI=1S/C9H13N3O4/c10-9-11-7(15)5(8(16)12-9)3-1-2-4-6(13)14/h1-4H2,(H,13,14)(H4,10,11,12,15,16)
InChIKey
QKBPGLUICBUYJE-UHFFFAOYSA-N
Compound name
5-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

35
Patents

227.0906 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.09788 149.0
[M+Na]+ 250.07982 157.0
[M-H]- 226.08332 146.1
[M+NH4]+ 245.12442 162.1
[M+K]+ 266.05376 153.2
[M+H-H2O]+ 210.08786 141.9
[M+HCOO]- 272.08880 167.0
[M+CH3COO]- 286.10445 185.2
[M+Na-2H]- 248.06527 151.6
[M]+ 227.09005 147.4
[M]- 227.09115 147.4
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