CID 24957511

1009032-45-4

Structural Information

Molecular Formula
C18H10F4N4O2
SMILES
CN1C=NC2=C1N=C(N(C2=O)C3=CC=C(C=C3)F)OC4=C(C(=C(C=C4)F)F)F
InChI
InChI=1S/C18H10F4N4O2/c1-25-8-23-15-16(25)24-18(28-12-7-6-11(20)13(21)14(12)22)26(17(15)27)10-4-2-9(19)3-5-10/h2-8H,1H3
InChIKey
XUVCWSPRHKGBNO-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-9-methyl-2-(2,3,4-trifluorophenoxy)purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

390.07397 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.08125 189.0
[M+Na]+ 413.06319 204.7
[M-H]- 389.06669 191.8
[M+NH4]+ 408.10779 198.3
[M+K]+ 429.03713 195.8
[M+H-H2O]+ 373.07123 174.3
[M+HCOO]- 435.07217 205.5
[M+CH3COO]- 449.08782 199.3
[M+Na-2H]- 411.04864 189.3
[M]+ 390.07342 190.8
[M]- 390.07452 190.8
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