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]+ 243.085206 148.4
[M+Na]+ 265.067148 156.7
[M-H]- 241.070654 146.0
[M+NH4]+ 260.111753 162.2
[M+K]+ 281.041088 151.7
[M+H-H2O]+ 225.075190 137.4
[M+HCOO]- 287.076131 164.1
[M+CH3COO]- 301.091781 189.6
[M+Na-2H]- 263.052596 152.3
[M]+ 242.07738142 140.8
[M]- 242.07847858 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.