CID 11593995

3-bromo-5-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C8H3BrF3N
SMILES
C1=C(C=C(C=C1C(F)(F)F)Br)C#N
InChI
InChI=1S/C8H3BrF3N/c9-7-2-5(4-13)1-6(3-7)8(10,11)12/h1-3H
InChIKey
KZFVJLGAVFCPAZ-UHFFFAOYSA-N
Compound name
3-bromo-5-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

248.9401 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.94738 140.2
[M+Na]+ 271.92932 154.9
[M-H]- 247.93282 141.8
[M+NH4]+ 266.97392 159.1
[M+K]+ 287.90326 143.0
[M+H-H2O]+ 231.93736 132.0
[M+HCOO]- 293.93830 157.2
[M+CH3COO]- 307.95395 200.9
[M+Na-2H]- 269.91477 146.5
[M]+ 248.93955 148.5
[M]- 248.94065 148.5
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

patents stripe