CID 6481980

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

Structural Information

Molecular Formula
C19H14F4N6
SMILES
C1=CC(=CC(=C1)F)NC2=C3C(=NC(=N2)C(F)(F)F)N(C=N3)CC4=CC=C(C=C4)N
InChI
InChI=1S/C19H14F4N6/c20-12-2-1-3-14(8-12)26-16-15-17(28-18(27-16)19(21,22)23)29(10-25-15)9-11-4-6-13(24)7-5-11/h1-8,10H,9,24H2,(H,26,27,28)
InChIKey
USIFUYLRQYZKLG-UHFFFAOYSA-N
Compound name
9-[(4-aminophenyl)methyl]-N-(3-fluorophenyl)-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.1216 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.12888 192.0
[M+Na]+ 425.11082 203.6
[M-H]- 401.11432 193.6
[M+NH4]+ 420.15542 199.7
[M+K]+ 441.08476 194.0
[M+H-H2O]+ 385.11886 177.3
[M+HCOO]- 447.11980 207.8
[M+CH3COO]- 461.13545 200.3
[M+Na-2H]- 423.09627 196.1
[M]+ 402.12105 188.5
[M]- 402.12215 188.5
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.