CID 3856941

861820-70-4

Structural Information

Molecular Formula
C21H20ClN5O2
SMILES
CC1=CC(=CC=C1)CN2C3=C(N=C2NCC4=CC=CC=C4Cl)N(C(=O)NC3=O)C
InChI
InChI=1S/C21H20ClN5O2/c1-13-6-5-7-14(10-13)12-27-17-18(26(2)21(29)25-19(17)28)24-20(27)23-11-15-8-3-4-9-16(15)22/h3-10H,11-12H2,1-2H3,(H,23,24)(H,25,28,29)
InChIKey
LWSQYZSEVFXNFD-UHFFFAOYSA-N
Compound name
8-[(2-chlorophenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.13055 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.13783 199.1
[M+Na]+ 432.11977 211.9
[M-H]- 408.12327 204.9
[M+NH4]+ 427.16437 207.5
[M+K]+ 448.09371 202.1
[M+H-H2O]+ 392.12781 187.9
[M+HCOO]- 454.12875 214.0
[M+CH3COO]- 468.14440 208.6
[M+Na-2H]- 430.10522 201.1
[M]+ 409.13000 204.6
[M]- 409.13110 204.6
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.