CID 1081338

7-[(2z)-3-chloro-2-butenyl]-8-{[2-(dimethylamino)ethyl]amino}-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C15H23ClN6O2
SMILES
C/C(=C/CN1C2=C(N=C1NCCN(C)C)N(C(=O)N(C2=O)C)C)/Cl
InChI
InChI=1S/C15H23ClN6O2/c1-10(16)6-8-22-11-12(18-14(22)17-7-9-19(2)3)20(4)15(24)21(5)13(11)23/h6H,7-9H2,1-5H3,(H,17,18)/b10-6-
InChIKey
YENQTICCLFZNRP-POHAHGRESA-N
Compound name
7-[(Z)-3-chlorobut-2-enyl]-8-[2-(dimethylamino)ethylamino]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

354.1571 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.16438 184.2
[M+Na]+ 377.14632 196.1
[M-H]- 353.14982 186.3
[M+NH4]+ 372.19092 196.8
[M+K]+ 393.12026 190.8
[M+H-H2O]+ 337.15436 175.5
[M+HCOO]- 399.15530 201.1
[M+CH3COO]- 413.17095 223.5
[M+Na-2H]- 375.13177 185.0
[M]+ 354.15655 193.2
[M]- 354.15765 193.2
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

No patent data available for this compound.