CID 81665133

3-(chloromethyl)-4-(2,2,2-trifluoroethyl)-4h-1,2,4-triazole

Structural Information

Molecular Formula
C5H5ClF3N3
SMILES
C1=NN=C(N1CC(F)(F)F)CCl
InChI
InChI=1S/C5H5ClF3N3/c6-1-4-11-10-3-12(4)2-5(7,8)9/h3H,1-2H2
InChIKey
OUODHMKWGBWLOG-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.0124 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.01968 133.2
[M+Na]+ 222.00162 144.3
[M-H]- 198.00512 129.1
[M+NH4]+ 217.04622 151.2
[M+K]+ 237.97556 140.7
[M+H-H2O]+ 182.00966 123.7
[M+HCOO]- 244.01060 146.2
[M+CH3COO]- 258.02625 180.6
[M+Na-2H]- 219.98707 138.7
[M]+ 199.01185 131.8
[M]- 199.01295 131.8
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.