CID 5353365

8-(3-chlorostyryl)caffeine

Structural Information

Molecular Formula
C16H15ClN4O2
SMILES
CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)/C=C/C3=CC(=CC=C3)Cl
InChI
InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+
InChIKey
WBWFIUAVMCNYPG-BQYQJAHWSA-N
Compound name
8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

110
References

300
Patents

330.08835 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.09563 176.3
[M+Na]+ 353.07757 192.0
[M-H]- 329.08107 180.5
[M+NH4]+ 348.12217 189.6
[M+K]+ 369.05151 183.9
[M+H-H2O]+ 313.08561 167.0
[M+HCOO]- 375.08655 192.4
[M+CH3COO]- 389.10220 188.5
[M+Na-2H]- 351.06302 178.2
[M]+ 330.08780 184.2
[M]- 330.08890 184.2
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

patents stripe