CID 167715936

4-bromo-2-ethynyl-6-(trifluoromethoxy)aniline

Structural Information

Molecular Formula
C9H5BrF3NO
SMILES
C#CC1=C(C(=CC(=C1)Br)OC(F)(F)F)N
InChI
InChI=1S/C9H5BrF3NO/c1-2-5-3-6(10)4-7(8(5)14)15-9(11,12)13/h1,3-4H,14H2
InChIKey
DWMHEOWCUAZQKK-UHFFFAOYSA-N
Compound name
4-bromo-2-ethynyl-6-(trifluoromethoxy)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.95065 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.95793 148.8
[M+Na]+ 301.93987 163.2
[M-H]- 277.94337 148.9
[M+NH4]+ 296.98447 165.9
[M+K]+ 317.91381 150.6
[M+H-H2O]+ 261.94791 140.5
[M+HCOO]- 323.94885 163.7
[M+CH3COO]- 337.96450 203.3
[M+Na-2H]- 299.92532 152.6
[M]+ 278.95010 156.3
[M]- 278.95120 156.3
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.