CID 11580323

1-(2,4-dinitrophenyl)-2,4-dioxo-pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C11H5N5O6
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N2C=C(C(=O)NC2=O)C#N
InChI
InChI=1S/C11H5N5O6/c12-4-6-5-14(11(18)13-10(6)17)8-2-1-7(15(19)20)3-9(8)16(21)22/h1-3,5H,(H,13,17,18)
InChIKey
FIYQHMPBSCFEIY-UHFFFAOYSA-N
Compound name
1-(2,4-dinitrophenyl)-2,4-dioxopyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.024 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.03128 172.0
[M+Na]+ 326.01322 180.4
[M-H]- 302.01672 174.0
[M+NH4]+ 321.05782 179.5
[M+K]+ 341.98716 169.2
[M+H-H2O]+ 286.02126 164.3
[M+HCOO]- 348.02220 190.2
[M+CH3COO]- 362.03785 200.3
[M+Na-2H]- 323.99867 178.7
[M]+ 303.02345 163.4
[M]- 303.02455 163.4
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.