CID 61519941

1-(5-fluoropyridin-3-yl)-3-methylbutan-1-one

Structural Information

Molecular Formula
C10H12FNO
SMILES
CC(C)CC(=O)C1=CC(=CN=C1)F
InChI
InChI=1S/C10H12FNO/c1-7(2)3-10(13)8-4-9(11)6-12-5-8/h4-7H,3H2,1-2H3
InChIKey
PCJHHOFGPDTQJD-UHFFFAOYSA-N
Compound name
1-(5-fluoropyridin-3-yl)-3-methylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

181.09029 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.09757 137.1
[M+Na]+ 204.07951 144.9
[M-H]- 180.08301 138.2
[M+NH4]+ 199.12411 155.9
[M+K]+ 220.05345 143.1
[M+H-H2O]+ 164.08755 129.8
[M+HCOO]- 226.08849 157.5
[M+CH3COO]- 240.10414 183.7
[M+Na-2H]- 202.06496 141.2
[M]+ 181.08974 136.7
[M]- 181.09084 136.7
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