CID 3584445

476480-75-8

Structural Information

Molecular Formula
C11H17N5O2
SMILES
CCCCN1C2=C(N=C1NC)N(C(=O)NC2=O)C
InChI
InChI=1S/C11H17N5O2/c1-4-5-6-16-7-8(13-10(16)12-2)15(3)11(18)14-9(7)17/h4-6H2,1-3H3,(H,12,13)(H,14,17,18)
InChIKey
RZHHYVOCXKFZHI-UHFFFAOYSA-N
Compound name
7-butyl-3-methyl-8-(methylamino)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.13823 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.145506 157.4
[M+Na]+ 274.127448 170.0
[M-H]- 250.130954 157.0
[M+NH4]+ 269.172053 172.3
[M+K]+ 290.101388 164.9
[M+H-H2O]+ 234.135490 149.3
[M+HCOO]- 296.136431 178.2
[M+CH3COO]- 310.152081 196.7
[M+Na-2H]- 272.112896 162.1
[M]+ 251.13768142 161.9
[M]- 251.13877858 161.9
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.