CID 4962760

3-butyl-8-(chloromethyl)-7-ethyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C12H17ClN4O2
SMILES
CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CCl)CC
InChI
InChI=1S/C12H17ClN4O2/c1-3-5-6-17-10-9(11(18)15-12(17)19)16(4-2)8(7-13)14-10/h3-7H2,1-2H3,(H,15,18,19)
InChIKey
MUBJNOSPWBBXHZ-UHFFFAOYSA-N
Compound name
3-butyl-8-(chloromethyl)-7-ethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

284.104 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.111276 163.1
[M+Na]+ 307.093218 176.7
[M-H]- 283.096724 162.1
[M+NH4]+ 302.137823 177.7
[M+K]+ 323.067158 170.0
[M+H-H2O]+ 267.101260 155.3
[M+HCOO]- 329.102201 177.7
[M+CH3COO]- 343.117851 198.2
[M+Na-2H]- 305.078666 166.2
[M]+ 284.10345142 170.2
[M]- 284.10454858 170.2
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

patents stripe