CID 1084954

478253-10-0

Structural Information

Molecular Formula
C19H22ClN5O2
SMILES
C/C(=C/CN1C2=C(N=C1N(C)CC3=CC=CC=C3)N(C(=O)N(C2=O)C)C)/Cl
InChI
InChI=1S/C19H22ClN5O2/c1-13(20)10-11-25-15-16(23(3)19(27)24(4)17(15)26)21-18(25)22(2)12-14-8-6-5-7-9-14/h5-10H,11-12H2,1-4H3/b13-10-
InChIKey
ZFKNVBQICUFZKT-RAXLEYEMSA-N
Compound name
8-[benzyl(methyl)amino]-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.1462 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.15348 190.1
[M+Na]+ 410.13542 205.6
[M+NH4]+ 405.18002 195.4
[M+K]+ 426.10936 200.2
[M-H]- 386.13892 192.2
[M+Na-2H]- 408.12087 196.0
[M]+ 387.14565 193.1
[M]- 387.14675 193.1
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.