CID 152105

8-(chloromethyl)-1,3-dimethyl-2,3,6,9-tetrahydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C8H9ClN4O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CCl
InChI
InChI=1S/C8H9ClN4O2/c1-12-6-5(10-4(3-9)11-6)7(14)13(2)8(12)15/h3H2,1-2H3,(H,10,11)
InChIKey
HJSGELSOSFEWNH-UHFFFAOYSA-N
Compound name
8-(chloromethyl)-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

228.0414 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.048676 144.9
[M+Na]+ 251.030618 160.4
[M-H]- 227.034124 144.6
[M+NH4]+ 246.075223 161.8
[M+K]+ 267.004558 154.5
[M+H-H2O]+ 211.038660 138.0
[M+HCOO]- 273.039601 160.9
[M+CH3COO]- 287.055251 186.4
[M+Na-2H]- 249.016066 150.1
[M]+ 228.04085142 150.6
[M]- 228.04194858 150.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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