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]+ 271.09563 158.6
[M+Na]+ 293.07757 172.7
[M-H]- 269.08107 157.8
[M+NH4]+ 288.12217 173.8
[M+K]+ 309.05151 166.2
[M+H-H2O]+ 253.08561 151.0
[M+HCOO]- 315.08655 173.6
[M+CH3COO]- 329.10220 195.3
[M+Na-2H]- 291.06302 162.2
[M]+ 270.08780 165.3
[M]- 270.08890 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.