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]+ 200.019676 133.2
[M+Na]+ 222.001618 144.3
[M-H]- 198.005124 129.1
[M+NH4]+ 217.046223 151.2
[M+K]+ 237.975558 140.7
[M+H-H2O]+ 182.009660 123.7
[M+HCOO]- 244.010601 146.2
[M+CH3COO]- 258.026251 180.6
[M+Na-2H]- 219.987066 138.7
[M]+ 199.01185142 131.8
[M]- 199.01294858 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.