CID 6481981

4-[[6-(3-fluoroanilino)-2-(trifluoromethyl)purin-9-yl]methyl]benzonitrile

Structural Information

Molecular Formula
C20H12F4N6
SMILES
C1=CC(=CC(=C1)F)NC2=C3C(=NC(=N2)C(F)(F)F)N(C=N3)CC4=CC=C(C=C4)C#N
InChI
InChI=1S/C20H12F4N6/c21-14-2-1-3-15(8-14)27-17-16-18(29-19(28-17)20(22,23)24)30(11-26-16)10-13-6-4-12(9-25)5-7-13/h1-8,11H,10H2,(H,27,28,29)
InChIKey
ALBNWPBAKQYISY-UHFFFAOYSA-N
Compound name
4-[[6-(3-fluoroanilino)-2-(trifluoromethyl)purin-9-yl]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.10596 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.11324 192.2
[M+Na]+ 435.09518 204.2
[M-H]- 411.09868 190.3
[M+NH4]+ 430.13978 197.7
[M+K]+ 451.06912 193.6
[M+H-H2O]+ 395.10322 170.4
[M+HCOO]- 457.10416 203.2
[M+CH3COO]- 471.11981 198.2
[M+Na-2H]- 433.08063 194.5
[M]+ 412.10541 184.1
[M]- 412.10651 184.1
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

No patent data available for this compound.