CID 5389756

478252-96-9

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]+ 388.153476 193.3
[M+Na]+ 410.135418 205.4
[M-H]- 386.138924 196.9
[M+NH4]+ 405.180023 203.7
[M+K]+ 426.109358 197.3
[M+H-H2O]+ 370.143460 183.1
[M+HCOO]- 432.144401 208.6
[M+CH3COO]- 446.160051 222.8
[M+Na-2H]- 408.120866 194.3
[M]+ 387.14565142 200.7
[M]- 387.14674858 200.7
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.