CID 3075228

172982-79-5

Structural Information

Molecular Formula
C18H17F2NO6S
SMILES
CCOC(=O)C1=C(NC2=C(C1C3=CC=CC=C3S(=O)(=O)C(F)F)C(=O)OC2)C
InChI
InChI=1S/C18H17F2NO6S/c1-3-26-16(22)13-9(2)21-11-8-27-17(23)15(11)14(13)10-6-4-5-7-12(10)28(24,25)18(19)20/h4-7,14,18,21H,3,8H2,1-2H3
InChIKey
OMZZBZOUUVPTCR-UHFFFAOYSA-N
Compound name
ethyl 4-[2-(difluoromethylsulfonyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.07446 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.08174 190.1
[M+Na]+ 436.06368 198.2
[M-H]- 412.06718 193.5
[M+NH4]+ 431.10828 200.5
[M+K]+ 452.03762 195.0
[M+H-H2O]+ 396.07172 182.4
[M+HCOO]- 458.07266 198.3
[M+CH3COO]- 472.08831 219.0
[M+Na-2H]- 434.04913 188.0
[M]+ 413.07391 193.0
[M]- 413.07501 193.0
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.