CID 6481979

N-[4-[[6-(3-fluoroanilino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]acetamide

Structural Information

Molecular Formula
C21H16F4N6O
SMILES
CC(=O)NC1=CC=C(C=C1)CN2C=NC3=C(N=C(N=C32)C(F)(F)F)NC4=CC(=CC=C4)F
InChI
InChI=1S/C21H16F4N6O/c1-12(32)27-15-7-5-13(6-8-15)10-31-11-26-17-18(28-16-4-2-3-14(22)9-16)29-20(21(23,24)25)30-19(17)31/h2-9,11H,10H2,1H3,(H,27,32)(H,28,29,30)
InChIKey
BSVFQWKIJHKJOW-UHFFFAOYSA-N
Compound name
N-[4-[[6-(3-fluoroanilino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.13217 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.13945 202.7
[M+Na]+ 467.12139 213.0
[M-H]- 443.12489 204.6
[M+NH4]+ 462.16599 208.6
[M+K]+ 483.09533 204.2
[M+H-H2O]+ 427.12943 187.7
[M+HCOO]- 489.13037 217.8
[M+CH3COO]- 503.14602 210.1
[M+Na-2H]- 465.10684 205.9
[M]+ 444.13162 200.7
[M]- 444.13272 200.7
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.