CID 1084955

478253-11-1

Structural Information

Molecular Formula
C19H22ClN5O2
SMILES
CC1=CC=C(C=C1)CNC2=NC3=C(N2C/C=C(\C)/Cl)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C19H22ClN5O2/c1-12-5-7-14(8-6-12)11-21-18-22-16-15(25(18)10-9-13(2)20)17(26)24(4)19(27)23(16)3/h5-9H,10-11H2,1-4H3,(H,21,22)/b13-9+
InChIKey
SFUACKMNWNWODX-UKTHLTGXSA-N
Compound name
7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.1462 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.15348 194.0
[M+Na]+ 410.13542 206.9
[M-H]- 386.13892 197.9
[M+NH4]+ 405.18002 204.6
[M+K]+ 426.10936 198.8
[M+H-H2O]+ 370.14346 184.1
[M+HCOO]- 432.14440 209.1
[M+CH3COO]- 446.16005 224.1
[M+Na-2H]- 408.12087 194.1
[M]+ 387.14565 201.7
[M]- 387.14675 201.7
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.