CID 6481975

N-(3-fluorophenyl)-9-(p-tolylmethyl)-2-(trifluoromethyl)purin-6-amine

Structural Information

Molecular Formula
C20H15F4N5
SMILES
CC1=CC=C(C=C1)CN2C=NC3=C(N=C(N=C32)C(F)(F)F)NC4=CC(=CC=C4)F
InChI
InChI=1S/C20H15F4N5/c1-12-5-7-13(8-6-12)10-29-11-25-16-17(26-15-4-2-3-14(21)9-15)27-19(20(22,23)24)28-18(16)29/h2-9,11H,10H2,1H3,(H,26,27,28)
InChIKey
IKNKJJBYFSSXOG-UHFFFAOYSA-N
Compound name
N-(3-fluorophenyl)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.12637 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.13365 194.4
[M+Na]+ 424.11559 206.4
[M-H]- 400.11909 196.2
[M+NH4]+ 419.16019 202.6
[M+K]+ 440.08953 196.8
[M+H-H2O]+ 384.12363 179.5
[M+HCOO]- 446.12457 209.3
[M+CH3COO]- 460.14022 203.0
[M+Na-2H]- 422.10104 197.8
[M]+ 401.12582 192.6
[M]- 401.12692 192.6
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.