CID 11565863

5-chloro-1-(2,4-dinitrophenyl)pyrimidine-2,4-dione

Structural Information

Molecular Formula
C10H5ClN4O6
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N2C=C(C(=O)NC2=O)Cl
InChI
InChI=1S/C10H5ClN4O6/c11-6-4-13(10(17)12-9(6)16)7-2-1-5(14(18)19)3-8(7)15(20)21/h1-4H,(H,12,16,17)
InChIKey
HZROPGULQFJGIQ-UHFFFAOYSA-N
Compound name
5-chloro-1-(2,4-dinitrophenyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.98978 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.99706 161.8
[M+Na]+ 334.97900 170.1
[M-H]- 310.98250 165.5
[M+NH4]+ 330.02360 171.5
[M+K]+ 350.95294 157.5
[M+H-H2O]+ 294.98704 162.9
[M+HCOO]- 356.98798 180.4
[M+CH3COO]- 371.00363 188.5
[M+Na-2H]- 332.96445 170.7
[M]+ 311.98923 160.6
[M]- 311.99033 160.6
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.