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]+ 331.98924 167.9
[M+Na]+ 353.97118 179.9
[M-H]- 329.97468 173.2
[M+NH4]+ 349.01578 185.1
[M+K]+ 369.94512 166.8
[M+H-H2O]+ 313.97922 164.2
[M+HCOO]- 375.98016 185.7
[M+CH3COO]- 389.99581 205.5
[M+Na-2H]- 351.95663 172.6
[M]+ 330.98141 182.1
[M]- 330.98251 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.