CID 117304883

3-bromo-5-fluoro-4-methylbenzonitrile

Structural Information

Molecular Formula
C8H5BrFN
SMILES
CC1=C(C=C(C=C1Br)C#N)F
InChI
InChI=1S/C8H5BrFN/c1-5-7(9)2-6(4-11)3-8(5)10/h2-3H,1H3
InChIKey
JEGYZTDMEULYSX-UHFFFAOYSA-N
Compound name
3-bromo-5-fluoro-4-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.95894 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.966216 130.5
[M+Na]+ 235.948158 145.9
[M-H]- 211.951664 134.8
[M+NH4]+ 230.992763 151.2
[M+K]+ 251.922098 134.2
[M+H-H2O]+ 195.956200 123.9
[M+HCOO]- 257.957141 150.8
[M+CH3COO]- 271.972791 197.5
[M+Na-2H]- 233.933606 137.4
[M]+ 212.95839142 142.0
[M]- 212.95948858 142.0
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

No patent data available for this compound.