CID 6448942

155271-96-8

Structural Information

Molecular Formula
C19H21FN4O3
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=C(C=C3)OC)F)C
InChI
InChI=1S/C19H21FN4O3/c1-5-23-17-16(18(25)24(6-2)19(23)26)22(3)15(21-17)10-8-12-7-9-14(27-4)13(20)11-12/h7-11H,5-6H2,1-4H3/b10-8+
InChIKey
BXIVQSSVLCUAEP-CSKARUKUSA-N
Compound name
1,3-diethyl-8-[(E)-2-(3-fluoro-4-methoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

372.15976 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.167036 189.6
[M+Na]+ 395.148978 203.9
[M-H]- 371.152484 192.7
[M+NH4]+ 390.193583 200.5
[M+K]+ 411.122918 196.7
[M+H-H2O]+ 355.157020 178.8
[M+HCOO]- 417.157961 208.4
[M+CH3COO]- 431.173611 220.8
[M+Na-2H]- 393.134426 189.3
[M]+ 372.15921142 197.3
[M]- 372.16030858 197.3
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