CID 6448893

(e)-8-(3,4-difluorostyryl)-1,3-diethyl-7-methylxanthine

Structural Information

Molecular Formula
C18H18F2N4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=C(C=C3)F)F)C
InChI
InChI=1S/C18H18F2N4O2/c1-4-23-16-15(17(25)24(5-2)18(23)26)22(3)14(21-16)9-7-11-6-8-12(19)13(20)10-11/h6-10H,4-5H2,1-3H3/b9-7+
InChIKey
VWWVHSNUSBVDAR-VQHVLOKHSA-N
Compound name
8-[(E)-2-(3,4-difluorophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

360.13977 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.14705 185.1
[M+Na]+ 383.12899 200.3
[M-H]- 359.13249 187.0
[M+NH4]+ 378.17359 196.6
[M+K]+ 399.10293 192.0
[M+H-H2O]+ 343.13703 173.7
[M+HCOO]- 405.13797 203.1
[M+CH3COO]- 419.15362 218.3
[M+Na-2H]- 381.11444 184.6
[M]+ 360.13922 190.2
[M]- 360.14032 190.2
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

patents stripe