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]+ 285.11128 163.1
[M+Na]+ 307.09322 176.7
[M-H]- 283.09672 162.1
[M+NH4]+ 302.13782 177.7
[M+K]+ 323.06716 170.0
[M+H-H2O]+ 267.10126 155.3
[M+HCOO]- 329.10220 177.7
[M+CH3COO]- 343.11785 198.2
[M+Na-2H]- 305.07867 166.2
[M]+ 284.10345 170.2
[M]- 284.10455 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