CID 117833053

1-(2,4-difluoropyridin-3-yl)ethan-1-one

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

157.03392 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.041196 125.1
[M+Na]+ 180.023138 135.4
[M-H]- 156.026644 125.5
[M+NH4]+ 175.067743 145.1
[M+K]+ 195.997078 133.4
[M+H-H2O]+ 140.031180 117.5
[M+HCOO]- 202.032121 146.3
[M+CH3COO]- 216.047771 177.6
[M+Na-2H]- 178.008586 130.8
[M]+ 157.03337142 123.4
[M]- 157.03446858 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