CID 19261277

2-bromo-4,5-difluorobenzonitrile

Structural Information

Molecular Formula
C7H2BrF2N
SMILES
C1=C(C(=CC(=C1F)F)Br)C#N
InChI
InChI=1S/C7H2BrF2N/c8-5-2-7(10)6(9)1-4(5)3-11/h1-2H
InChIKey
YHOIAMUAYXTORN-UHFFFAOYSA-N
Compound name
2-bromo-4,5-difluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

216.93387 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.94115 128.6
[M+Na]+ 239.92309 144.2
[M-H]- 215.92659 131.7
[M+NH4]+ 234.96769 149.0
[M+K]+ 255.89703 132.5
[M+H-H2O]+ 199.93113 121.3
[M+HCOO]- 261.93207 148.2
[M+CH3COO]- 275.94772 197.2
[M+Na-2H]- 237.90854 135.5
[M]+ 216.93332 138.7
[M]- 216.93442 138.7
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