CID 3067781

Sgd 275 76

Structural Information

Molecular Formula
C19H23ClN6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C19H23ClN6O2/c1-22-17-16(18(27)23(2)19(22)28)26(13-21-17)12-9-24-7-10-25(11-8-24)15-5-3-14(20)4-6-15/h3-6,13H,7-12H2,1-2H3
InChIKey
IOMXIULYVJTIDK-UHFFFAOYSA-N
Compound name
7-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

402.1571 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.16438 199.5
[M+Na]+ 425.14632 211.2
[M-H]- 401.14982 202.7
[M+NH4]+ 420.19092 205.9
[M+K]+ 441.12026 202.5
[M+H-H2O]+ 385.15436 186.4
[M+HCOO]- 447.15530 208.1
[M+CH3COO]- 461.17095 207.5
[M+Na-2H]- 423.13177 198.4
[M]+ 402.15655 202.9
[M]- 402.15765 202.9
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