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]+ 317.98091 156.2
[M+Na]+ 339.96285 167.0
[M-H]- 315.96635 155.7
[M+NH4]+ 335.00745 171.0
[M+K]+ 355.93679 162.7
[M+H-H2O]+ 299.97089 148.6
[M+HCOO]- 361.97183 164.0
[M+CH3COO]- 375.98748 197.9
[M+Na-2H]- 337.94830 159.0
[M]+ 316.97308 159.8
[M]- 316.97418 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.