CID 2783247

732306-26-2

Structural Information

Molecular Formula
C9H5BrF3N
SMILES
C1=CC(=C(C=C1C(F)(F)F)CC#N)Br
InChI
InChI=1S/C9H5BrF3N/c10-8-2-1-7(9(11,12)13)5-6(8)3-4-14/h1-2,5H,3H2
InChIKey
BUPMKGVGKPGMOB-UHFFFAOYSA-N
Compound name
2-[2-bromo-5-(trifluoromethyl)phenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

262.95575 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.963026 144.3
[M+Na]+ 285.944968 158.7
[M-H]- 261.948474 145.8
[M+NH4]+ 280.989573 162.8
[M+K]+ 301.918908 146.5
[M+H-H2O]+ 245.953010 135.9
[M+HCOO]- 307.953951 161.0
[M+CH3COO]- 321.969601 203.4
[M+Na-2H]- 283.930416 150.2
[M]+ 262.95520142 152.9
[M]- 262.95629858 152.9
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