CID 5271367

Chembl38603

Structural Information

Molecular Formula
C18H19F3N6O
SMILES
CC1=CC=C(C=C1)CN2C3=C(C(=NC(=N3)C(F)(F)F)N(C)C)N=C2NC(=O)C
InChI
InChI=1S/C18H19F3N6O/c1-10-5-7-12(8-6-10)9-27-15-13(23-17(27)22-11(2)28)14(26(3)4)24-16(25-15)18(19,20)21/h5-8H,9H2,1-4H3,(H,22,23,28)
InChIKey
PWJFDNHZCOSAGW-UHFFFAOYSA-N
Compound name
N-[6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-8-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.15726 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.16454 193.0
[M+Na]+ 415.14648 203.6
[M-H]- 391.14998 194.6
[M+NH4]+ 410.19108 202.5
[M+K]+ 431.12042 198.0
[M+H-H2O]+ 375.15452 180.2
[M+HCOO]- 437.15546 209.6
[M+CH3COO]- 451.17111 230.3
[M+Na-2H]- 413.13193 195.2
[M]+ 392.15671 194.6
[M]- 392.15781 194.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.