CID 47002925

4-(1h-1,2,4-triazol-1-yl)-3-(trifluoromethyl)aniline

Structural Information

Molecular Formula
C9H7F3N4
SMILES
C1=CC(=C(C=C1N)C(F)(F)F)N2C=NC=N2
InChI
InChI=1S/C9H7F3N4/c10-9(11,12)7-3-6(13)1-2-8(7)16-5-14-4-15-16/h1-5H,13H2
InChIKey
JZVZWJBLEPZALK-UHFFFAOYSA-N
Compound name
4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

228.06229 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.06957 144.3
[M+Na]+ 251.05151 154.8
[M-H]- 227.05501 143.7
[M+NH4]+ 246.09611 159.8
[M+K]+ 267.02545 150.3
[M+H-H2O]+ 211.05955 133.4
[M+HCOO]- 273.06049 162.8
[M+CH3COO]- 287.07614 189.4
[M+Na-2H]- 249.03696 149.5
[M]+ 228.06174 139.2
[M]- 228.06284 139.2
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