CID 3079720

Brn 4272468

Structural Information

Molecular Formula
C17H15F2NO4S
SMILES
CC1=C(C(C2=C(N1)COC2=O)C3=CC=CC=C3SC(F)F)C(=O)OC
InChI
InChI=1S/C17H15F2NO4S/c1-8-12(15(21)23-2)13(14-10(20-8)7-24-16(14)22)9-5-3-4-6-11(9)25-17(18)19/h3-6,13,17,20H,7H2,1-2H3
InChIKey
KSIWOIJHKKUYNI-UHFFFAOYSA-N
Compound name
methyl 4-[2-(difluoromethylsulfanyl)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

367.069 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.07628 180.8
[M+Na]+ 390.05822 189.4
[M-H]- 366.06172 184.3
[M+NH4]+ 385.10282 193.6
[M+K]+ 406.03216 185.5
[M+H-H2O]+ 350.06626 172.8
[M+HCOO]- 412.06720 190.4
[M+CH3COO]- 426.08285 212.3
[M+Na-2H]- 388.04367 177.3
[M]+ 367.06845 182.6
[M]- 367.06955 182.6
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.