CID 3055769

Brn 1169223

Structural Information

Molecular Formula
C14H14ClN5O2
SMILES
CC1=C(C=CC(=C1)N)N2C3=C(N=C2Cl)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C14H14ClN5O2/c1-7-6-8(16)4-5-9(7)20-10-11(17-13(20)15)18(2)14(22)19(3)12(10)21/h4-6H,16H2,1-3H3
InChIKey
XPNISISVDMEGCO-UHFFFAOYSA-N
Compound name
7-(4-amino-2-methylphenyl)-8-chloro-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.0836 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.09088 174.1
[M+Na]+ 342.07282 190.2
[M-H]- 318.07632 178.6
[M+NH4]+ 337.11742 187.6
[M+K]+ 358.04676 182.9
[M+H-H2O]+ 302.08086 165.3
[M+HCOO]- 364.08180 191.1
[M+CH3COO]- 378.09745 186.6
[M+Na-2H]- 340.05827 176.0
[M]+ 319.08305 181.0
[M]- 319.08415 181.0
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.