CID 102534335

18528-07-9

Structural Information

Molecular Formula
C8H7N3O4
SMILES
C1=C(C(=O)NC(=O)N1CCC(=O)O)C#N
InChI
InChI=1S/C8H7N3O4/c9-3-5-4-11(2-1-6(12)13)8(15)10-7(5)14/h4H,1-2H2,(H,12,13)(H,10,14,15)
InChIKey
IPNVPPYKPKBHLP-UHFFFAOYSA-N
Compound name
3-(5-cyano-2,4-dioxopyrimidin-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.04366 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.05094 140.6
[M+Na]+ 232.03288 151.3
[M-H]- 208.03638 139.2
[M+NH4]+ 227.07748 153.7
[M+K]+ 248.00682 148.7
[M+H-H2O]+ 192.04092 127.0
[M+HCOO]- 254.04186 156.6
[M+CH3COO]- 268.05751 192.6
[M+Na-2H]- 230.01833 144.4
[M]+ 209.04311 135.9
[M]- 209.04421 135.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.