CID 65363293

1-(4h-1,2,4-triazol-3-yl)-1-[3-(trifluoromethyl)phenyl]methanamine dihydrochloride

Structural Information

Molecular Formula
C10H9F3N4
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C(C2=NC=NN2)N
InChI
InChI=1S/C10H9F3N4/c11-10(12,13)7-3-1-2-6(4-7)8(14)9-15-5-16-17-9/h1-5,8H,14H2,(H,15,16,17)
InChIKey
MHFOHLNBBAHMLF-UHFFFAOYSA-N
Compound name
1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.07793 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.08521 148.4
[M+Na]+ 265.06715 156.7
[M-H]- 241.07065 146.0
[M+NH4]+ 260.11175 162.2
[M+K]+ 281.04109 151.7
[M+H-H2O]+ 225.07519 137.4
[M+HCOO]- 287.07613 164.1
[M+CH3COO]- 301.09178 189.6
[M+Na-2H]- 263.05260 152.3
[M]+ 242.07738 140.8
[M]- 242.07848 140.8
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.