CID 5769119

478253-09-7

Structural Information

Molecular Formula
C17H18ClN5O2
SMILES
C/C(=C\CN1C2=C(N=C1NC3=CC=CC=C3)N(C(=O)N(C2=O)C)C)/Cl
InChI
InChI=1S/C17H18ClN5O2/c1-11(18)9-10-23-13-14(21(2)17(25)22(3)15(13)24)20-16(23)19-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,19,20)/b11-9+
InChIKey
JXZLJZZZOZWQAJ-PKNBQFBNSA-N
Compound name
8-anilino-7-[(E)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

359.1149 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.12218 182.6
[M+Na]+ 382.10412 198.3
[M+NH4]+ 377.14872 187.9
[M+K]+ 398.07806 192.8
[M-H]- 358.10762 184.4
[M+Na-2H]- 380.08957 188.6
[M]+ 359.11435 185.5
[M]- 359.11545 185.5
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.