CID 84792033

2-(4-bromo-2-fluoro-5-methylphenyl)acetonitrile

Structural Information

Molecular Formula
C9H7BrFN
SMILES
CC1=CC(=C(C=C1Br)F)CC#N
InChI
InChI=1S/C9H7BrFN/c1-6-4-7(2-3-12)9(11)5-8(6)10/h4-5H,2H2,1H3
InChIKey
BJIDGKVVRDUBKM-UHFFFAOYSA-N
Compound name
2-(4-bromo-2-fluoro-5-methylphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

226.9746 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.981876 134.6
[M+Na]+ 249.963818 149.6
[M-H]- 225.967324 138.7
[M+NH4]+ 245.008423 154.8
[M+K]+ 265.937758 137.7
[M+H-H2O]+ 209.971860 127.8
[M+HCOO]- 271.972801 154.6
[M+CH3COO]- 285.988451 200.0
[M+Na-2H]- 247.949266 141.1
[M]+ 226.97405142 146.4
[M]- 226.97514858 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