CID 83410594

2-bromo-3,4-difluorobenzonitrile

Structural Information

Molecular Formula
C7H2BrF2N
SMILES
C1=CC(=C(C(=C1C#N)Br)F)F
InChI
InChI=1S/C7H2BrF2N/c8-6-4(3-11)1-2-5(9)7(6)10/h1-2H
InChIKey
AJSCMTNRSYZUJK-UHFFFAOYSA-N
Compound name
2-bromo-3,4-difluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

216.93387 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.941146 128.6
[M+Na]+ 239.923088 144.2
[M-H]- 215.926594 131.7
[M+NH4]+ 234.967693 149.0
[M+K]+ 255.897028 132.5
[M+H-H2O]+ 199.931130 121.3
[M+HCOO]- 261.932071 148.2
[M+CH3COO]- 275.947721 197.2
[M+Na-2H]- 237.908536 135.5
[M]+ 216.93332142 138.7
[M]- 216.93441858 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