CID 53434285

3-(2-chloro-4-fluorophenyl)propanenitrile

Structural Information

Molecular Formula
C9H7ClFN
SMILES
C1=CC(=C(C=C1F)Cl)CCC#N
InChI
InChI=1S/C9H7ClFN/c10-9-6-8(11)4-3-7(9)2-1-5-12/h3-4,6H,1-2H2
InChIKey
OGJHXRRBBIYVNK-UHFFFAOYSA-N
Compound name
3-(2-chloro-4-fluorophenyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.0251 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.03238 132.7
[M+Na]+ 206.01432 145.0
[M-H]- 182.01782 135.2
[M+NH4]+ 201.05892 152.0
[M+K]+ 221.98826 139.6
[M+H-H2O]+ 166.02236 121.2
[M+HCOO]- 228.02330 148.8
[M+CH3COO]- 242.03895 193.6
[M+Na-2H]- 203.99977 138.5
[M]+ 183.02455 129.2
[M]- 183.02565 129.2
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.