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]+ 405.180036 197.5
[M+Na]+ 427.161978 208.3
[M-H]- 403.165484 201.1
[M+NH4]+ 422.206583 206.8
[M+K]+ 443.135918 200.8
[M+H-H2O]+ 387.170020 187.0
[M+HCOO]- 449.170961 213.6
[M+CH3COO]- 463.186611 229.3
[M+Na-2H]- 425.147426 199.3
[M]+ 404.17221142 205.1
[M]- 404.17330858 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.