CID 1081336

478252-85-6

Structural Information

Molecular Formula
C16H22ClN5O2
SMILES
CC(=CCN1C2=C(N=C1N3CCCCC3)N(C(=O)N(C2=O)C)C)Cl
InChI
InChI=1S/C16H22ClN5O2/c1-11(17)7-10-22-12-13(19(2)16(24)20(3)14(12)23)18-15(22)21-8-5-4-6-9-21/h7H,4-6,8-10H2,1-3H3
InChIKey
VHYZYULJSZSTQJ-UHFFFAOYSA-N
Compound name
7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.1462 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.15348 184.0
[M+Na]+ 374.13542 195.4
[M-H]- 350.13892 185.4
[M+NH4]+ 369.18002 194.5
[M+K]+ 390.10936 188.2
[M+H-H2O]+ 334.14346 173.7
[M+HCOO]- 396.14440 193.5
[M+CH3COO]- 410.16005 213.1
[M+Na-2H]- 372.12087 182.6
[M]+ 351.14565 187.1
[M]- 351.14675 187.1
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

No patent data available for this compound.