CID 518310

5-methyl-2-(trifluoromethyl)-4h,7h-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Structural Information

Molecular Formula
C7H5F3N4O
SMILES
CC1=CC(=O)N2C(=N1)N=C(N2)C(F)(F)F
InChI
InChI=1S/C7H5F3N4O/c1-3-2-4(15)14-6(11-3)12-5(13-14)7(8,9)10/h2H,1H3,(H,11,12,13)
InChIKey
RCFXSBDEUTWHMQ-UHFFFAOYSA-N
Compound name
5-methyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

218.04155 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.048826 141.2
[M+Na]+ 241.030768 155.2
[M-H]- 217.034274 137.0
[M+NH4]+ 236.075373 157.3
[M+K]+ 257.004708 150.2
[M+H-H2O]+ 201.038810 131.6
[M+HCOO]- 263.039751 157.2
[M+CH3COO]- 277.055401 183.7
[M+Na-2H]- 239.016216 148.0
[M]+ 218.04100142 139.6
[M]- 218.04209858 139.6
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

patents stripe