CID 3060798

H 814 [german]

Structural Information

Molecular Formula
C18H23N5O2
SMILES
CC(C)N(CCN1C=NC2=C1C(=O)N(C(=O)N2C)C)C3=CC=CC=C3
InChI
InChI=1S/C18H23N5O2/c1-13(2)23(14-8-6-5-7-9-14)11-10-22-12-19-16-15(22)17(24)21(4)18(25)20(16)3/h5-9,12-13H,10-11H2,1-4H3
InChIKey
WCXMJPGVQDMJJC-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[2-(N-propan-2-ylanilino)ethyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.18518 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.192456 182.1
[M+Na]+ 364.174398 193.0
[M-H]- 340.177904 187.3
[M+NH4]+ 359.219003 193.9
[M+K]+ 380.148338 188.3
[M+H-H2O]+ 324.182440 171.6
[M+HCOO]- 386.183381 202.8
[M+CH3COO]- 400.199031 219.8
[M+Na-2H]- 362.159846 184.3
[M]+ 341.18463142 188.8
[M]- 341.18572858 188.8
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.