CID 1081329

476480-69-0

Structural Information

Molecular Formula
C19H25N5O3
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2OCCN(C)C)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C19H25N5O3/c1-13-6-8-14(9-7-13)12-24-15-16(20-18(24)27-11-10-21(2)3)22(4)19(26)23(5)17(15)25/h6-9H,10-12H2,1-5H3
InChIKey
WLTDHIIIQKEBEB-UHFFFAOYSA-N
Compound name
8-[2-(dimethylamino)ethoxy]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.19574 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.20302 190.6
[M+Na]+ 394.18496 202.8
[M-H]- 370.18846 196.2
[M+NH4]+ 389.22956 201.6
[M+K]+ 410.15890 198.0
[M+H-H2O]+ 354.19300 180.1
[M+HCOO]- 416.19394 211.9
[M+CH3COO]- 430.20959 226.5
[M+Na-2H]- 392.17041 191.9
[M]+ 371.19519 200.3
[M]- 371.19629 200.3
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.