CID 1490211

400077-39-6

Structural Information

Molecular Formula

C₉H₇ClF₃NO

SMILES

CC(=O)CC1=C(C=C(C=N1)C(F)(F)F)Cl

InChI

InChI=1S/C9H7ClF3NO/c1-5(15)2-8-7(10)3-6(4-14-8)9(11,12)13/h3-4H,2H2,1H3

InChIKey

XREGOVGEGARKIK-UHFFFAOYSA-N

Compound name

1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]propan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 237.01683 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	238.02411	142.0
[M+Na]+	260.00605	152.8
[M-H]-	236.00955	140.9
[M+NH4]+	255.05065	159.7
[M+K]+	275.97999	148.3
[M+H-H2O]+	220.01409	134.3
[M+HCOO]-	282.01503	155.4
[M+CH3COO]-	296.03068	189.9
[M+Na-2H]-	257.99150	146.3
[M]+	237.01628	141.3
[M]-	237.01738	141.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe