CID 53434501

4-(2,6-difluorophenyl)butanenitrile

Structural Information

Molecular Formula
C10H9F2N
SMILES
C1=CC(=C(C(=C1)F)CCCC#N)F
InChI
InChI=1S/C10H9F2N/c11-9-5-3-6-10(12)8(9)4-1-2-7-13/h3,5-6H,1-2,4H2
InChIKey
ZGYOXFFRLYVGFO-UHFFFAOYSA-N
Compound name
4-(2,6-difluorophenyl)butanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

181.07031 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.07759 132.0
[M+Na]+ 204.05953 142.8
[M-H]- 180.06303 133.1
[M+NH4]+ 199.10413 150.3
[M+K]+ 220.03347 138.9
[M+H-H2O]+ 164.06757 118.5
[M+HCOO]- 226.06851 150.8
[M+CH3COO]- 240.08416 195.4
[M+Na-2H]- 202.04498 137.2
[M]+ 181.06976 125.8
[M]- 181.07086 125.8
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