CID 2816250

Ccg-40594

Structural Information

Molecular Formula
C21H19ClN4O3
SMILES
CC1=C(C=CC(=C1)OC2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC4=CC=CC=C4)Cl
InChI
InChI=1S/C21H19ClN4O3/c1-13-11-15(9-10-16(13)22)29-20-23-18-17(24(20)2)19(27)26(21(28)25(18)3)12-14-7-5-4-6-8-14/h4-11H,12H2,1-3H3
InChIKey
QXRWTWJCCYVUIH-UHFFFAOYSA-N
Compound name
1-benzyl-8-(4-chloro-3-methylphenoxy)-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

410.11456 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.121836 198.7
[M+Na]+ 433.103778 213.3
[M-H]- 409.107284 206.0
[M+NH4]+ 428.148383 208.1
[M+K]+ 449.077718 205.1
[M+H-H2O]+ 393.111820 187.2
[M+HCOO]- 455.112761 214.0
[M+CH3COO]- 469.128411 209.4
[M+Na-2H]- 431.089226 199.4
[M]+ 410.11401142 208.1
[M]- 410.11510858 208.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.