CID 90435628

Schembl16070128

Structural Information

Molecular Formula
C9H7BrFN
SMILES
CC1=CC(=CC(=C1CC#N)F)Br
InChI
InChI=1S/C9H7BrFN/c1-6-4-7(10)5-9(11)8(6)2-3-12/h4-5H,2H2,1H3
InChIKey
CMUDYJMDQYMCJC-UHFFFAOYSA-N
Compound name
2-(4-bromo-2-fluoro-6-methylphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

226.9746 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.98188 134.6
[M+Na]+ 249.96382 149.6
[M-H]- 225.96732 138.7
[M+NH4]+ 245.00842 154.8
[M+K]+ 265.93776 137.7
[M+H-H2O]+ 209.97186 127.8
[M+HCOO]- 271.97280 154.6
[M+CH3COO]- 285.98845 200.0
[M+Na-2H]- 247.94927 141.1
[M]+ 226.97405 146.4
[M]- 226.97515 146.4
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