CID 5210429

477333-76-9

Structural Information

Molecular Formula
C14H12ClN5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)[N+](=O)[O-])CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C14H12ClN5O4/c1-17-11-10(12(21)18(2)14(17)22)19(13(16-11)20(23)24)7-8-3-5-9(15)6-4-8/h3-6H,7H2,1-2H3
InChIKey
QCABLZVLRKRUIJ-UHFFFAOYSA-N
Compound name
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-nitropurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.05777 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.06505 176.8
[M+Na]+ 372.04699 189.9
[M-H]- 348.05049 181.3
[M+NH4]+ 367.09159 187.9
[M+K]+ 388.02093 179.8
[M+H-H2O]+ 332.05503 172.0
[M+HCOO]- 394.05597 194.2
[M+CH3COO]- 408.07162 206.4
[M+Na-2H]- 370.03244 182.7
[M]+ 349.05722 182.9
[M]- 349.05832 182.9
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.