CID 53402528

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

Structural Information

Molecular Formula
C8H5ClF3NO
SMILES
CC(=O)C1=C(N=CC(=C1)C(F)(F)F)Cl
InChI
InChI=1S/C8H5ClF3NO/c1-4(14)6-2-5(8(10,11)12)3-13-7(6)9/h2-3H,1H3
InChIKey
MTURWIPCZHAYAR-UHFFFAOYSA-N
Compound name
1-[2-chloro-5-(trifluoromethyl)pyridin-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.00117 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.00845 137.2
[M+Na]+ 245.99039 148.4
[M-H]- 221.99389 136.3
[M+NH4]+ 241.03499 155.5
[M+K]+ 261.96433 144.1
[M+H-H2O]+ 205.99843 129.7
[M+HCOO]- 267.99937 151.0
[M+CH3COO]- 282.01502 186.9
[M+Na-2H]- 243.97584 142.1
[M]+ 223.00062 136.1
[M]- 223.00172 136.1
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

No patent data available for this compound.