CID 25489712

5-(chloromethyl)-7-ethoxy-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

Structural Information

Molecular Formula
C9H8ClF3N4O
SMILES
CCOC1=CC(=NC2=NC(=NN12)C(F)(F)F)CCl
InChI
InChI=1S/C9H8ClF3N4O/c1-2-18-6-3-5(4-10)14-8-15-7(9(11,12)13)16-17(6)8/h3H,2,4H2,1H3
InChIKey
UWWZKZDMXKQKPF-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-7-ethoxy-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.03387 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.04115 154.8
[M+Na]+ 303.02309 168.5
[M-H]- 279.02659 151.1
[M+NH4]+ 298.06769 169.7
[M+K]+ 318.99703 163.0
[M+H-H2O]+ 263.03113 144.2
[M+HCOO]- 325.03207 166.6
[M+CH3COO]- 339.04772 196.6
[M+Na-2H]- 301.00854 160.5
[M]+ 280.03332 158.1
[M]- 280.03442 158.1
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

No patent data available for this compound.