CID 2330455

438019-67-1

Structural Information

Molecular Formula
C9H7F3N4
SMILES
C1=CC(=C(C=C1C(F)(F)F)N)N2C=NC=N2
InChI
InChI=1S/C9H7F3N4/c10-9(11,12)6-1-2-8(7(13)3-6)16-5-14-4-15-16/h1-5H,13H2
InChIKey
IELXEIUQSUFWOK-UHFFFAOYSA-N
Compound name
2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
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

literature stripe

Patent stripe

patents stripe