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

44
Patents

177.05899 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.066266 136.5
[M+Na]+ 200.048208 146.3
[M-H]- 176.051714 138.7
[M+NH4]+ 195.092813 154.6
[M+K]+ 216.022148 143.4
[M+H-H2O]+ 160.056250 123.7
[M+HCOO]- 222.057191 154.8
[M+CH3COO]- 236.072841 194.4
[M+Na-2H]- 198.033656 140.2
[M]+ 177.05844142 130.5
[M]- 177.05953858 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