CID 3055766

Brn 1229994

Structural Information

Molecular Formula
C13H10ClN5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Cl)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C13H10ClN5O4/c1-16-10-9(11(20)17(2)13(16)21)18(12(14)15-10)7-5-3-4-6-8(7)19(22)23/h3-6H,1-2H3
InChIKey
TUDUFYVNIDFZDR-UHFFFAOYSA-N
Compound name
8-chloro-1,3-dimethyl-7-(2-nitrophenyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.04214 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.04942 169.4
[M+Na]+ 358.03136 187.1
[M+NH4]+ 353.07596 175.0
[M+K]+ 374.00530 185.2
[M-H]- 334.03486 172.1
[M+Na-2H]- 356.01681 175.8
[M]+ 335.04159 172.8
[M]- 335.04269 172.8
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.