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

205
Patents

262.95575 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.96303 144.3
[M+Na]+ 285.94497 158.7
[M-H]- 261.94847 145.8
[M+NH4]+ 280.98957 162.8
[M+K]+ 301.91891 146.5
[M+H-H2O]+ 245.95301 135.9
[M+HCOO]- 307.95395 161.0
[M+CH3COO]- 321.96960 203.4
[M+Na-2H]- 283.93042 150.2
[M]+ 262.95520 152.9
[M]- 262.95630 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