CID 58827160

4-(bromomethyl)-3-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C9H5BrF3N
SMILES
C1=CC(=C(C=C1C#N)C(F)(F)F)CBr
InChI
InChI=1S/C9H5BrF3N/c10-4-7-2-1-6(5-14)3-8(7)9(11,12)13/h1-3H,4H2
InChIKey
UTIBFWZBRANTIA-UHFFFAOYSA-N
Compound name
4-(bromomethyl)-3-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

220
Patents

262.95575 Da
Monoisotopic Mass

3.1
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

No literature data available for this compound.

Patent stripe

patents stripe