CID 61719071

3-bromo-4-[4-(trifluoromethyl)phenoxy]aniline

Structural Information

Molecular Formula
C13H9BrF3NO
SMILES
C1=CC(=CC=C1C(F)(F)F)OC2=C(C=C(C=C2)N)Br
InChI
InChI=1S/C13H9BrF3NO/c14-11-7-9(18)3-6-12(11)19-10-4-1-8(2-5-10)13(15,16)17/h1-7H,18H2
InChIKey
JXNBOIZGQPMQIU-UHFFFAOYSA-N
Compound name
3-bromo-4-[4-(trifluoromethyl)phenoxy]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.98196 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.989236 167.9
[M+Na]+ 353.971178 179.9
[M-H]- 329.974684 173.2
[M+NH4]+ 349.015783 185.1
[M+K]+ 369.945118 166.8
[M+H-H2O]+ 313.979220 164.2
[M+HCOO]- 375.980161 185.7
[M+CH3COO]- 389.995811 205.5
[M+Na-2H]- 351.956626 172.6
[M]+ 330.98141142 182.1
[M]- 330.98250858 182.1
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

No patent data available for this compound.