CID 131277785

4-bromo-2-hydroxy-6-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C8H3BrF3NO
SMILES
C1=C(C=C(C(=C1C(F)(F)F)C#N)O)Br
InChI
InChI=1S/C8H3BrF3NO/c9-4-1-6(8(10,11)12)5(3-13)7(14)2-4/h1-2,14H
InChIKey
NOITXNQHHNIFSG-UHFFFAOYSA-N
Compound name
4-bromo-2-hydroxy-6-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.935 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.942276 143.4
[M+Na]+ 287.924218 158.3
[M-H]- 263.927724 144.1
[M+NH4]+ 282.968823 161.3
[M+K]+ 303.898158 146.2
[M+H-H2O]+ 247.932260 135.3
[M+HCOO]- 309.933201 159.3
[M+CH3COO]- 323.948851 201.3
[M+Na-2H]- 285.909666 148.7
[M]+ 264.93445142 151.6
[M]- 264.93554858 151.6
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.