CID 75481883

Ethyl 5-(chlorosulfonyl)-2-(trifluoromethyl)pyridine-3-carboxylate

Structural Information

Molecular Formula
C9H7ClF3NO4S
SMILES
CCOC(=O)C1=C(N=CC(=C1)S(=O)(=O)Cl)C(F)(F)F
InChI
InChI=1S/C9H7ClF3NO4S/c1-2-18-8(15)6-3-5(19(10,16)17)4-14-7(6)9(11,12)13/h3-4H,2H2,1H3
InChIKey
ZJMQDABLSOZRFX-UHFFFAOYSA-N
Compound name
ethyl 5-chlorosulfonyl-2-(trifluoromethyl)pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.97363 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.980906 156.2
[M+Na]+ 339.962848 167.0
[M-H]- 315.966354 155.7
[M+NH4]+ 335.007453 171.0
[M+K]+ 355.936788 162.7
[M+H-H2O]+ 299.970890 148.6
[M+HCOO]- 361.971831 164.0
[M+CH3COO]- 375.987481 197.9
[M+Na-2H]- 337.948296 159.0
[M]+ 316.97308142 159.8
[M]- 316.97417858 159.8
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.