CID 3829320

577694-42-9

Structural Information

Molecular Formula
C18H21ClN6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CN3CCN(CC3)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C18H21ClN6O2/c1-21-16-15(17(26)22(2)18(21)27)25(11-20-16)12-23-6-8-24(9-7-23)14-5-3-4-13(19)10-14/h3-5,10-11H,6-9,12H2,1-2H3
InChIKey
DYPCGRYKWQCEKT-UHFFFAOYSA-N
Compound name
7-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

388.14145 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.14873 195.3
[M+Na]+ 411.13067 207.5
[M-H]- 387.13417 198.7
[M+NH4]+ 406.17527 202.3
[M+K]+ 427.10461 199.0
[M+H-H2O]+ 371.13871 182.5
[M+HCOO]- 433.13965 204.3
[M+CH3COO]- 447.15530 203.8
[M+Na-2H]- 409.11612 194.8
[M]+ 388.14090 198.4
[M]- 388.14200 198.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe