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 197.5
[M+Na]+ 427.16198 208.3
[M-H]- 403.16548 201.1
[M+NH4]+ 422.20658 206.8
[M+K]+ 443.13592 200.8
[M+H-H2O]+ 387.17002 187.0
[M+HCOO]- 449.17096 213.6
[M+CH3COO]- 463.18661 229.3
[M+Na-2H]- 425.14743 199.3
[M]+ 404.17221 205.1
[M]- 404.17331 205.1
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.