CID 3067778

81995-79-1

Structural Information

Molecular Formula
C20H24Cl2N6O2
SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCN3CCN(CC3)C4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C20H24Cl2N6O2/c1-24-13-23-18-17(24)19(29)28(20(30)25(18)2)7-3-6-26-8-10-27(11-9-26)14-4-5-15(21)16(22)12-14/h4-5,12-13H,3,6-11H2,1-2H3
InChIKey
LFNYICHEDVBALH-UHFFFAOYSA-N
Compound name
1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

450.1338 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.14108 208.2
[M+Na]+ 473.12302 220.3
[M-H]- 449.12652 210.6
[M+NH4]+ 468.16762 213.5
[M+K]+ 489.09696 211.1
[M+H-H2O]+ 433.13106 195.0
[M+HCOO]- 495.13200 211.3
[M+CH3COO]- 509.14765 215.3
[M+Na-2H]- 471.10847 205.2
[M]+ 450.13325 213.2
[M]- 450.13435 213.2
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