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]+ 388.15348 193.3
[M+Na]+ 410.13542 205.4
[M-H]- 386.13892 196.9
[M+NH4]+ 405.18002 203.7
[M+K]+ 426.10936 197.3
[M+H-H2O]+ 370.14346 183.1
[M+HCOO]- 432.14440 208.6
[M+CH3COO]- 446.16005 222.8
[M+Na-2H]- 408.12087 194.3
[M]+ 387.14565 200.7
[M]- 387.14675 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.