CID 53403030

1-(6-chloropyridin-2-yl)-2,2,2-trifluoroethanone

Structural Information

Molecular Formula
C7H3ClF3NO
SMILES
C1=CC(=NC(=C1)Cl)C(=O)C(F)(F)F
InChI
InChI=1S/C7H3ClF3NO/c8-5-3-1-2-4(12-5)6(13)7(9,10)11/h1-3H
InChIKey
QERWSIMZVTWIGA-UHFFFAOYSA-N
Compound name
1-(6-chloropyridin-2-yl)-2,2,2-trifluoroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.98552 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.99280 133.0
[M+Na]+ 231.97474 143.7
[M-H]- 207.97824 131.9
[M+NH4]+ 227.01934 151.5
[M+K]+ 247.94868 139.6
[M+H-H2O]+ 191.98278 125.4
[M+HCOO]- 253.98372 147.1
[M+CH3COO]- 267.99937 182.8
[M+Na-2H]- 229.96019 139.1
[M]+ 208.98497 131.1
[M]- 208.98607 131.1
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