CID 6481978

9-[(4-dimethylaminophenyl)methyl]-n-(3-fluorophenyl)-2-(trifluoromethyl)purin-6-amine

Structural Information

Molecular Formula
C21H18F4N6
SMILES
CN(C)C1=CC=C(C=C1)CN2C=NC3=C(N=C(N=C32)C(F)(F)F)NC4=CC(=CC=C4)F
InChI
InChI=1S/C21H18F4N6/c1-30(2)16-8-6-13(7-9-16)11-31-12-26-17-18(27-15-5-3-4-14(22)10-15)28-20(21(23,24)25)29-19(17)31/h3-10,12H,11H2,1-2H3,(H,27,28,29)
InChIKey
HPDSVPVWNHACFB-UHFFFAOYSA-N
Compound name
9-[[4-(dimethylamino)phenyl]methyl]-N-(3-fluorophenyl)-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.1529 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.16018 201.2
[M+Na]+ 453.14212 211.8
[M-H]- 429.14562 204.3
[M+NH4]+ 448.18672 208.5
[M+K]+ 469.11606 203.5
[M+H-H2O]+ 413.15016 185.8
[M+HCOO]- 475.15110 217.3
[M+CH3COO]- 489.16675 209.3
[M+Na-2H]- 451.12757 204.5
[M]+ 430.15235 200.3
[M]- 430.15345 200.3
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

No patent data available for this compound.