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

16
Patents

372.15976 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.16704 189.6
[M+Na]+ 395.14898 203.9
[M-H]- 371.15248 192.7
[M+NH4]+ 390.19358 200.5
[M+K]+ 411.12292 196.7
[M+H-H2O]+ 355.15702 178.8
[M+HCOO]- 417.15796 208.4
[M+CH3COO]- 431.17361 220.8
[M+Na-2H]- 393.13443 189.3
[M]+ 372.15921 197.3
[M]- 372.16031 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