CID 121552322

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

Structural Information

Molecular Formula
C9H8ClF2NO4S
SMILES
CCOC(=O)C1=C(N=CC(=C1)S(=O)(=O)Cl)C(F)F
InChI
InChI=1S/C9H8ClF2NO4S/c1-2-17-9(14)6-3-5(18(10,15)16)4-13-7(6)8(11)12/h3-4,8H,2H2,1H3
InChIKey
RTVVUUNFTCSDSC-UHFFFAOYSA-N
Compound name
ethyl 5-chlorosulfonyl-2-(difluoromethyl)pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.98306 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.99034 152.6
[M+Na]+ 321.97228 162.7
[M-H]- 297.97578 153.2
[M+NH4]+ 317.01688 168.0
[M+K]+ 337.94622 158.8
[M+H-H2O]+ 281.98032 145.7
[M+HCOO]- 343.98126 161.9
[M+CH3COO]- 357.99691 196.2
[M+Na-2H]- 319.95773 153.9
[M]+ 298.98251 157.5
[M]- 298.98361 157.5
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.