CID 6922

2-(trifluoromethyl)aniline

Structural Information

Molecular Formula
C7H6F3N
SMILES
C1=CC=C(C(=C1)C(F)(F)F)N
InChI
InChI=1S/C7H6F3N/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4H,11H2
InChIKey
VBLXCTYLWZJBKA-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

5441
Patents

161.04523 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.052506 127.0
[M+Na]+ 184.034448 136.1
[M-H]- 160.037954 126.8
[M+NH4]+ 179.079053 147.5
[M+K]+ 200.008388 133.3
[M+H-H2O]+ 144.042490 119.5
[M+HCOO]- 206.043431 147.9
[M+CH3COO]- 220.059081 178.5
[M+Na-2H]- 182.019896 133.7
[M]+ 161.04468142 120.7
[M]- 161.04577858 120.7
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