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 192.3
[M+Na]+ 410.13542 204.6
[M-H]- 386.13892 197.4
[M+NH4]+ 405.18002 203.3
[M+K]+ 426.10936 197.7
[M+H-H2O]+ 370.14346 182.0
[M+HCOO]- 432.14440 208.1
[M+CH3COO]- 446.16005 226.0
[M+Na-2H]- 408.12087 192.7
[M]+ 387.14565 201.0
[M]- 387.14675 201.0
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.