CID 986039

313404-64-7

Structural Information

Molecular Formula
C19H21ClN6O3
SMILES
CN1CCN(CC1)C2=NC3=C(N2CC(=O)C4=CC=C(C=C4)Cl)C(=O)NC(=O)N3C
InChI
InChI=1S/C19H21ClN6O3/c1-23-7-9-25(10-8-23)18-21-16-15(17(28)22-19(29)24(16)2)26(18)11-14(27)12-3-5-13(20)6-4-12/h3-6H,7-11H2,1-2H3,(H,22,28,29)
InChIKey
NQVGQXOKNZAYON-UHFFFAOYSA-N
Compound name
7-[2-(4-chlorophenyl)-2-oxoethyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

416.13635 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.14363 199.6
[M+Na]+ 439.12557 210.7
[M-H]- 415.12907 202.0
[M+NH4]+ 434.17017 204.7
[M+K]+ 455.09951 202.1
[M+H-H2O]+ 399.13361 187.5
[M+HCOO]- 461.13455 206.4
[M+CH3COO]- 475.15020 207.0
[M+Na-2H]- 437.11102 197.8
[M]+ 416.13580 201.7
[M]- 416.13690 201.7
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.