CID 6481973

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

Structural Information

Molecular Formula
C20H16F3N5
SMILES
CC1=CC=C(C=C1)CN2C=NC3=C(N=C(N=C32)C(F)(F)F)NC4=CC=CC=C4
InChI
InChI=1S/C20H16F3N5/c1-13-7-9-14(10-8-13)11-28-12-24-16-17(25-15-5-3-2-4-6-15)26-19(20(21,22)23)27-18(16)28/h2-10,12H,11H2,1H3,(H,25,26,27)
InChIKey
GRGHOWIJDGEFDM-UHFFFAOYSA-N
Compound name
9-[(4-methylphenyl)methyl]-N-phenyl-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.13577 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.14305 190.5
[M+Na]+ 406.12499 201.4
[M-H]- 382.12849 193.1
[M+NH4]+ 401.16959 199.2
[M+K]+ 422.09893 192.4
[M+H-H2O]+ 366.13303 176.2
[M+HCOO]- 428.13397 206.5
[M+CH3COO]- 442.14962 199.3
[M+Na-2H]- 404.11044 195.3
[M]+ 383.13522 189.2
[M]- 383.13632 189.2
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.