CID 4962759

848369-62-0

Structural Information

Molecular Formula
C11H15ClN4O2
SMILES
CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CCl)C
InChI
InChI=1S/C11H15ClN4O2/c1-3-4-5-16-9-8(10(17)14-11(16)18)15(2)7(6-12)13-9/h3-6H2,1-2H3,(H,14,17,18)
InChIKey
IDGLEPAAILVMAZ-UHFFFAOYSA-N
Compound name
3-butyl-8-(chloromethyl)-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.08835 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.095626 158.6
[M+Na]+ 293.077568 172.7
[M-H]- 269.081074 157.8
[M+NH4]+ 288.122173 173.8
[M+K]+ 309.051508 166.2
[M+H-H2O]+ 253.085610 151.0
[M+HCOO]- 315.086551 173.6
[M+CH3COO]- 329.102201 195.3
[M+Na-2H]- 291.063016 162.2
[M]+ 270.08780142 165.3
[M]- 270.08889858 165.3
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.