CID 72213936

1256821-01-8

Structural Information

Molecular Formula
C8H7F2NO
SMILES
CC(=O)C1=CN=C(C=C1)C(F)F
InChI
InChI=1S/C8H7F2NO/c1-5(12)6-2-3-7(8(9)10)11-4-6/h2-4,8H,1H3
InChIKey
FENQJFWRNGFVHD-UHFFFAOYSA-N
Compound name
1-[6-(difluoromethyl)-3-pyridinyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

171.04958 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.056856 130.5
[M+Na]+ 194.038798 139.1
[M-H]- 170.042304 130.4
[M+NH4]+ 189.083403 149.5
[M+K]+ 210.012738 137.4
[M+H-H2O]+ 154.046840 122.5
[M+HCOO]- 216.047781 150.4
[M+CH3COO]- 230.063431 180.4
[M+Na-2H]- 192.024246 135.0
[M]+ 171.04903142 128.1
[M]- 171.05012858 128.1
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