CID 600848

4-(trifluoromethoxy)aniline

Structural Information

Molecular Formula
C7H6F3NO
SMILES
C1=CC(=CC=C1N)OC(F)(F)F
InChI
InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2
InChIKey
XUJFOSLZQITUOI-UHFFFAOYSA-N
Compound name
4-(trifluoromethoxy)aniline
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

5130
Patents

177.04015 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.047426 130.3
[M+Na]+ 200.029368 139.3
[M-H]- 176.032874 130.1
[M+NH4]+ 195.073973 150.1
[M+K]+ 216.003308 137.1
[M+H-H2O]+ 160.037410 122.5
[M+HCOO]- 222.038351 151.4
[M+CH3COO]- 236.054001 180.5
[M+Na-2H]- 198.014816 137.0
[M]+ 177.03960142 125.4
[M]- 177.04069858 125.4
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