CID 6320995

Chembl102777

Structural Information

Molecular Formula
C8H12N4O5
SMILES
C(CCO)CNC1=C(C(=O)NC(=O)N1)[N+](=O)[O-]
InChI
InChI=1S/C8H12N4O5/c13-4-2-1-3-9-6-5(12(16)17)7(14)11-8(15)10-6/h13H,1-4H2,(H3,9,10,11,14,15)
InChIKey
AWCONWOURUJNOX-UHFFFAOYSA-N
Compound name
6-(4-hydroxybutylamino)-5-nitro-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

244.08076 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.08804 146.6
[M+Na]+ 267.06998 153.7
[M-H]- 243.07348 144.4
[M+NH4]+ 262.11458 158.4
[M+K]+ 283.04392 145.6
[M+H-H2O]+ 227.07802 143.8
[M+HCOO]- 289.07896 167.5
[M+CH3COO]- 303.09461 180.2
[M+Na-2H]- 265.05543 154.2
[M]+ 244.08021 143.4
[M]- 244.08131 143.4
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

No patent data available for this compound.