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 184.5
[M+Na]+ 382.10412 197.5
[M-H]- 358.10762 188.4
[M+NH4]+ 377.14872 195.9
[M+K]+ 398.07806 189.7
[M+H-H2O]+ 342.11216 174.7
[M+HCOO]- 404.11310 200.4
[M+CH3COO]- 418.12875 217.0
[M+Na-2H]- 380.08957 186.4
[M]+ 359.11435 191.2
[M]- 359.11545 191.2
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.