CID 2453618

561009-04-9

Structural Information

Molecular Formula
C7H4ClF3N4O
SMILES
C1=C(N=C2N=C(NN2C1=O)C(F)(F)F)CCl
InChI
InChI=1S/C7H4ClF3N4O/c8-2-3-1-4(16)15-6(12-3)13-5(14-15)7(9,10)11/h1H,2H2,(H,12,13,14)
InChIKey
UVIJXEWJIYFVBN-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

252.00258 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.00986 145.4
[M+Na]+ 274.99180 159.8
[M-H]- 250.99530 140.7
[M+NH4]+ 270.03640 160.7
[M+K]+ 290.96574 153.3
[M+H-H2O]+ 234.99984 135.7
[M+HCOO]- 297.00078 156.6
[M+CH3COO]- 311.01643 187.5
[M+Na-2H]- 272.97725 151.7
[M]+ 252.00203 145.5
[M]- 252.00313 145.5
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

patents stripe