CID 19622865

1-(2,2,2-trifluoroethyl)-1h-1,2,4-triazol-3-amine

Structural Information

Molecular Formula
C4H5F3N4
SMILES
C1=NC(=NN1CC(F)(F)F)N
InChI
InChI=1S/C4H5F3N4/c5-4(6,7)1-11-2-9-3(8)10-11/h2H,1H2,(H2,8,10)
InChIKey
ZOARWOHUVZDDNB-UHFFFAOYSA-N
Compound name
1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

166.04663 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.05391 127.8
[M+Na]+ 189.03585 137.9
[M-H]- 165.03935 123.7
[M+NH4]+ 184.08045 145.8
[M+K]+ 205.00979 135.9
[M+H-H2O]+ 149.04389 118.0
[M+HCOO]- 211.04483 146.4
[M+CH3COO]- 225.06048 177.8
[M+Na-2H]- 187.02130 133.8
[M]+ 166.04608 122.6
[M]- 166.04718 122.6
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