CID 3307373

3-[3-(trifluoromethyl)phenyl]-1h-1,2,4-triazol-5-amine

Structural Information

Molecular Formula
C9H7F3N4
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C2=NC(=NN2)N
InChI
InChI=1S/C9H7F3N4/c10-9(11,12)6-3-1-2-5(4-6)7-14-8(13)16-15-7/h1-4H,(H3,13,14,15,16)
InChIKey
KFQHVPAQPKJTHF-UHFFFAOYSA-N
Compound name
5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

228.06229 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.06957 144.6
[M+Na]+ 251.05151 154.6
[M-H]- 227.05501 142.6
[M+NH4]+ 246.09611 159.3
[M+K]+ 267.02545 149.2
[M+H-H2O]+ 211.05955 133.9
[M+HCOO]- 273.06049 161.6
[M+CH3COO]- 287.07614 187.0
[M+Na-2H]- 249.03696 149.3
[M]+ 228.06174 137.6
[M]- 228.06284 137.6
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