CID 55263184

1609395-99-4

Structural Information

Molecular Formula
C4H5F3N4
SMILES
C(C1=NC(=NN1)C(F)(F)F)N
InChI
InChI=1S/C4H5F3N4/c5-4(6,7)3-9-2(1-8)10-11-3/h1,8H2,(H,9,10,11)
InChIKey
MWAFEMVKTCQEFP-UHFFFAOYSA-N
Compound name
[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

166.04663 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.05391 128.3
[M+Na]+ 189.03585 138.0
[M-H]- 165.03935 122.9
[M+NH4]+ 184.08045 145.6
[M+K]+ 205.00979 135.1
[M+H-H2O]+ 149.04389 118.8
[M+HCOO]- 211.04483 145.4
[M+CH3COO]- 225.06048 175.2
[M+Na-2H]- 187.02130 133.8
[M]+ 166.04608 121.3
[M]- 166.04718 121.3
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.