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 172.1
[M+Na]+ 342.07282 189.2
[M+NH4]+ 337.11742 178.2
[M+K]+ 358.04676 184.2
[M-H]- 318.07632 174.5
[M+Na-2H]- 340.05827 178.3
[M]+ 319.08305 175.5
[M]- 319.08415 175.5
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.