CID 24706670

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

Structural Information

Molecular Formula
C9H5ClFNO
SMILES
C1=CC(=C(C=C1Cl)F)C(=O)CC#N
InChI
InChI=1S/C9H5ClFNO/c10-6-1-2-7(8(11)5-6)9(13)3-4-12/h1-2,5H,3H2
InChIKey
WKLDNFFONJZRBF-UHFFFAOYSA-N
Compound name
3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

197.00436 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.01164 136.0
[M+Na]+ 219.99358 148.1
[M-H]- 195.99708 138.5
[M+NH4]+ 215.03818 154.5
[M+K]+ 235.96752 143.1
[M+H-H2O]+ 180.00162 124.3
[M+HCOO]- 242.00256 151.5
[M+CH3COO]- 256.01821 195.3
[M+Na-2H]- 217.97903 140.4
[M]+ 197.00381 132.5
[M]- 197.00491 132.5
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