CID 1124818

332904-98-0

Structural Information

Molecular Formula
C21H20ClN5O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N(C)CC3=CC=CC=C3)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H20ClN5O2/c1-25(12-14-6-4-3-5-7-14)20-23-18-17(19(28)24-21(29)26(18)2)27(20)13-15-8-10-16(22)11-9-15/h3-11H,12-13H2,1-2H3,(H,24,28,29)
InChIKey
MCCAKTLQDIFPEF-UHFFFAOYSA-N
Compound name
8-[benzyl(methyl)amino]-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.13055 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.13783 197.6
[M+Na]+ 432.11977 209.5
[M-H]- 408.12327 204.4
[M+NH4]+ 427.16437 206.3
[M+K]+ 448.09371 201.1
[M+H-H2O]+ 392.12781 185.9
[M+HCOO]- 454.12875 213.0
[M+CH3COO]- 468.14440 207.3
[M+Na-2H]- 430.10522 199.8
[M]+ 409.13000 203.9
[M]- 409.13110 203.9
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.