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

36
Patents

228.06229 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.069566 144.3
[M+Na]+ 251.051508 154.8
[M-H]- 227.055014 143.7
[M+NH4]+ 246.096113 159.8
[M+K]+ 267.025448 150.3
[M+H-H2O]+ 211.059550 133.4
[M+HCOO]- 273.060491 162.8
[M+CH3COO]- 287.076141 189.4
[M+Na-2H]- 249.036956 149.5
[M]+ 228.06174142 139.2
[M]- 228.06283858 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