CID 5389756

1164490-16-7

Structural Information

Molecular Formula
C19H22ClN5O2
SMILES
C/C(=C\CN1C2=C(N=C1NCCC3=CC=CC=C3)N(C(=O)N(C2=O)C)C)/Cl
InChI
InChI=1S/C19H22ClN5O2/c1-13(20)10-12-25-15-16(23(2)19(27)24(3)17(15)26)22-18(25)21-11-9-14-7-5-4-6-8-14/h4-8,10H,9,11-12H2,1-3H3,(H,21,22)/b13-10+
InChIKey
KWMZBBBMSTVLLF-JLHYYAGUSA-N
Compound name
7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

387.1462 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.15348 191.5
[M+Na]+ 410.13542 206.8
[M+NH4]+ 405.18002 196.5
[M+K]+ 426.10936 200.8
[M-H]- 386.13892 193.3
[M+Na-2H]- 408.12087 197.0
[M]+ 387.14565 194.3
[M]- 387.14675 194.3
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.