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]+ 388.153476 192.3
[M+Na]+ 410.135418 204.6
[M-H]- 386.138924 197.4
[M+NH4]+ 405.180023 203.3
[M+K]+ 426.109358 197.7
[M+H-H2O]+ 370.143460 182.0
[M+HCOO]- 432.144401 208.1
[M+CH3COO]- 446.160051 226.0
[M+Na-2H]- 408.120866 192.7
[M]+ 387.14565142 201.0
[M]- 387.14674858 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.