CID 587203

3,4-difluorobenzonitrile

Structural Information

Molecular Formula
C7H3F2N
SMILES
C1=CC(=C(C=C1C#N)F)F
InChI
InChI=1S/C7H3F2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H
InChIKey
BTBFCBQZFMQBNT-UHFFFAOYSA-N
Compound name
3,4-difluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1630
Patents

139.02336 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.03064 119.7
[M+Na]+ 162.01258 131.6
[M-H]- 138.01608 121.3
[M+NH4]+ 157.05718 139.6
[M+K]+ 177.98652 128.5
[M+H-H2O]+ 122.02062 106.8
[M+HCOO]- 184.02156 139.4
[M+CH3COO]- 198.03721 187.3
[M+Na-2H]- 159.99803 126.4
[M]+ 139.02281 112.5
[M]- 139.02391 112.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe