CID 10800647

4-bromo-3-(trifluoromethyl)benzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

221
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

literature stripe

Patent stripe

patents stripe