CID 1081558

476482-11-8

Structural Information

Molecular Formula
C19H25ClN6O2
SMILES
CCN(CC)CCNC1=NC2=C(N1CC3=CC=CC=C3Cl)C(=O)NC(=O)N2C
InChI
InChI=1S/C19H25ClN6O2/c1-4-25(5-2)11-10-21-18-22-16-15(17(27)23-19(28)24(16)3)26(18)12-13-8-6-7-9-14(13)20/h6-9H,4-5,10-12H2,1-3H3,(H,21,22)(H,23,27,28)
InChIKey
QBVBTPOOEZQVCN-UHFFFAOYSA-N
Compound name
7-[(2-chlorophenyl)methyl]-8-[2-(diethylamino)ethylamino]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

404.17276 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.18004 195.8
[M+Na]+ 427.16198 209.7
[M+NH4]+ 422.20658 200.5
[M+K]+ 443.13592 204.3
[M-H]- 403.16548 198.1
[M+Na-2H]- 425.14743 201.1
[M]+ 404.17221 198.5
[M]- 404.17331 198.5
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.