CID 117833127

1-(3,5-difluoropyridin-4-yl)ethan-1-one

Structural Information

Molecular Formula
C7H5F2NO
SMILES
CC(=O)C1=C(C=NC=C1F)F
InChI
InChI=1S/C7H5F2NO/c1-4(11)7-5(8)2-10-3-6(7)9/h2-3H,1H3
InChIKey
NECQDUNGSZVAFS-UHFFFAOYSA-N
Compound name
1-(3,5-difluoropyridin-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

157.03392 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.04120 125.1
[M+Na]+ 180.02314 135.4
[M-H]- 156.02664 125.5
[M+NH4]+ 175.06774 145.1
[M+K]+ 195.99708 133.4
[M+H-H2O]+ 140.03118 117.5
[M+HCOO]- 202.03212 146.3
[M+CH3COO]- 216.04777 177.6
[M+Na-2H]- 178.00859 130.8
[M]+ 157.03337 123.4
[M]- 157.03447 123.4
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