CID 25263414

Dsm74

Structural Information

Molecular Formula
C13H10F3N5
SMILES
CC1=NC2=NC=NN2C(=C1)NC3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C13H10F3N5/c1-8-6-11(21-12(19-8)17-7-18-21)20-10-4-2-9(3-5-10)13(14,15)16/h2-7,20H,1H3
InChIKey
LRHHXKBKRNNFRV-UHFFFAOYSA-N
Compound name
5-methyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

12
Patents

293.08884 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.096116 163.5
[M+Na]+ 316.078058 175.5
[M-H]- 292.081564 163.3
[M+NH4]+ 311.122663 176.3
[M+K]+ 332.051998 168.9
[M+H-H2O]+ 276.086100 151.2
[M+HCOO]- 338.087041 180.9
[M+CH3COO]- 352.102691 174.3
[M+Na-2H]- 314.063506 170.6
[M]+ 293.08829142 162.0
[M]- 293.08938858 162.0
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

patents stripe