CID 46909772

3-(4-chlorophenyl)-2-fluoro-3-oxopropanenitrile

Structural Information

Molecular Formula
C9H5ClFNO
SMILES
C1=CC(=CC=C1C(=O)C(C#N)F)Cl
InChI
InChI=1S/C9H5ClFNO/c10-7-3-1-6(2-4-7)9(13)8(11)5-12/h1-4,8H
InChIKey
AVPWUNCRHYBKEC-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-2-fluoro-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

197.00436 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.01164 137.4
[M+Na]+ 219.99358 148.5
[M-H]- 195.99708 139.6
[M+NH4]+ 215.03818 155.6
[M+K]+ 235.96752 143.8
[M+H-H2O]+ 180.00162 125.6
[M+HCOO]- 242.00256 152.0
[M+CH3COO]- 256.01821 195.1
[M+Na-2H]- 217.97903 141.3
[M]+ 197.00381 133.0
[M]- 197.00491 133.0
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