CID 764221

Ccg-17051

Structural Information

Molecular Formula
C10H13ClN4O2
SMILES
CC(C)N1C2=C(N=C1Cl)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C10H13ClN4O2/c1-5(2)15-6-7(12-9(15)11)13(3)10(17)14(4)8(6)16/h5H,1-4H3
InChIKey
AGQCSTVGZYTTEH-UHFFFAOYSA-N
Compound name
8-chloro-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.0727 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.07998 152.6
[M+Na]+ 279.06192 168.2
[M-H]- 255.06542 153.8
[M+NH4]+ 274.10652 169.3
[M+K]+ 295.03586 163.2
[M+H-H2O]+ 239.06996 145.5
[M+HCOO]- 301.07090 168.4
[M+CH3COO]- 315.08655 197.0
[M+Na-2H]- 277.04737 155.4
[M]+ 256.07215 160.7
[M]- 256.07325 160.7
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.