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-fluoro-3-pyridinyl)-3-methylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

181.09029 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.097566 137.1
[M+Na]+ 204.079508 144.9
[M-H]- 180.083014 138.2
[M+NH4]+ 199.124113 155.9
[M+K]+ 220.053448 143.1
[M+H-H2O]+ 164.087550 129.8
[M+HCOO]- 226.088491 157.5
[M+CH3COO]- 240.104141 183.7
[M+Na-2H]- 202.064956 141.2
[M]+ 181.08974142 136.7
[M]- 181.09083858 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