CID 1071319

370573-79-8

Structural Information

Molecular Formula
C17H21ClN6O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCN(C)C)CC3=CC=CC=C3Cl
InChI
InChI=1S/C17H21ClN6O2/c1-22(2)9-8-19-16-20-14-13(15(25)21-17(26)23(14)3)24(16)10-11-6-4-5-7-12(11)18/h4-7H,8-10H2,1-3H3,(H,19,20)(H,21,25,26)
InChIKey
AGPZYNATRXYXLQ-UHFFFAOYSA-N
Compound name
7-[(2-chlorophenyl)methyl]-8-[2-(dimethylamino)ethylamino]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

376.14145 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.14873 188.8
[M+Na]+ 399.13067 200.5
[M-H]- 375.13417 192.8
[M+NH4]+ 394.17527 199.3
[M+K]+ 415.10461 193.5
[M+H-H2O]+ 359.13871 178.7
[M+HCOO]- 421.13965 205.6
[M+CH3COO]- 435.15530 223.6
[M+Na-2H]- 397.11612 191.6
[M]+ 376.14090 195.7
[M]- 376.14200 195.7
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.