CID 5271776

Chembl49403

Structural Information

Molecular Formula
C16H14ClF3N6O
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=CC(=C(C=C3)Cl)NC=O)C(F)(F)F
InChI
InChI=1S/C16H14ClF3N6O/c1-25(2)13-12-14(24-15(23-13)16(18,19)20)26(7-21-12)6-9-3-4-10(17)11(5-9)22-8-27/h3-5,7-8H,6H2,1-2H3,(H,22,27)
InChIKey
WKNVWMZIINBICI-UHFFFAOYSA-N
Compound name
N-[2-chloro-5-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.08698 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.09426 189.4
[M+Na]+ 421.07620 201.6
[M-H]- 397.07970 190.7
[M+NH4]+ 416.12080 199.4
[M+K]+ 437.05014 194.5
[M+H-H2O]+ 381.08424 176.7
[M+HCOO]- 443.08518 202.9
[M+CH3COO]- 457.10083 227.6
[M+Na-2H]- 419.06165 193.1
[M]+ 398.08643 193.1
[M]- 398.08753 193.1
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.