CID 464843

180905-85-5

Structural Information

Molecular Formula
C13H12FNO4S
SMILES
CCOC(=O)C1=CC=CN1S(=O)(=O)C2=CC=CC=C2F
InChI
InChI=1S/C13H12FNO4S/c1-2-19-13(16)11-7-5-9-15(11)20(17,18)12-8-4-3-6-10(12)14/h3-9H,2H2,1H3
InChIKey
YMKJWDSOMTUNAD-UHFFFAOYSA-N
Compound name
ethyl 1-(2-fluorophenyl)sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

297.04712 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.05440 163.6
[M+Na]+ 320.03634 173.3
[M-H]- 296.03984 168.8
[M+NH4]+ 315.08094 179.9
[M+K]+ 336.01028 169.9
[M+H-H2O]+ 280.04438 156.1
[M+HCOO]- 342.04532 180.6
[M+CH3COO]- 356.06097 196.5
[M+Na-2H]- 318.02179 164.7
[M]+ 297.04657 168.2
[M]- 297.04767 168.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.