CID 10453764

Kmup-1

Structural Information

Molecular Formula
C19H23ClN6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)C4=CC=CC=C4Cl
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)15-6-4-3-5-14(15)20/h3-6,13H,7-12H2,1-2H3
InChIKey
NIDVDYQCGWISJZ-UHFFFAOYSA-N
Compound name
7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

42
References

147
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

literature stripe

Patent stripe

patents stripe