CID 3013886

2-(4-fluorophenyl)-3-oxobutanenitrile

Structural Information

Molecular Formula
C10H8FNO
SMILES
CC(=O)C(C#N)C1=CC=C(C=C1)F
InChI
InChI=1S/C10H8FNO/c1-7(13)10(6-12)8-2-4-9(11)5-3-8/h2-5,10H,1H3
InChIKey
BASLPLDKFVWJLO-UHFFFAOYSA-N
Compound name
2-(4-fluorophenyl)-3-oxobutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

177.05899 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.06627 136.5
[M+Na]+ 200.04821 146.3
[M-H]- 176.05171 138.7
[M+NH4]+ 195.09281 154.6
[M+K]+ 216.02215 143.4
[M+H-H2O]+ 160.05625 123.7
[M+HCOO]- 222.05719 154.8
[M+CH3COO]- 236.07284 194.4
[M+Na-2H]- 198.03366 140.2
[M]+ 177.05844 130.5
[M]- 177.05954 130.5
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