CID 3055773

Brn 1161225

Structural Information

Molecular Formula
C14H13ClN4O2
SMILES
CC1=CC=CC=C1N2C3=C(N=C2Cl)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C14H13ClN4O2/c1-8-6-4-5-7-9(8)19-10-11(16-13(19)15)17(2)14(21)18(3)12(10)20/h4-7H,1-3H3
InChIKey
QGXZOQUCHQCLKD-UHFFFAOYSA-N
Compound name
8-chloro-1,3-dimethyl-7-(2-methylphenyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.0727 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.07998 167.7
[M+Na]+ 327.06192 184.0
[M-H]- 303.06542 172.3
[M+NH4]+ 322.10652 182.2
[M+K]+ 343.03586 176.9
[M+H-H2O]+ 287.06996 158.8
[M+HCOO]- 349.07090 184.3
[M+CH3COO]- 363.08655 180.8
[M+Na-2H]- 325.04737 170.8
[M]+ 304.07215 175.7
[M]- 304.07325 175.7
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.