CID 3064583

1-phenyl-2-methoxycarbonyl-3-methyl-1,4-dihydrobenzothieno(3,2-b)pyridine-9,9-dioxide

Structural Information

Molecular Formula
C20H17NO4S
SMILES
CC1=C(C(C2=C(N1)C3=CC=CC=C3S2(=O)=O)C4=CC=CC=C4)C(=O)OC
InChI
InChI=1S/C20H17NO4S/c1-12-16(20(22)25-2)17(13-8-4-3-5-9-13)19-18(21-12)14-10-6-7-11-15(14)26(19,23)24/h3-11,17,21H,1-2H3
InChIKey
AESWWHCCYJCTGF-UHFFFAOYSA-N
Compound name
methyl 2-methyl-5,5-dioxo-4-phenyl-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.08783 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.09511 183.8
[M+Na]+ 390.07705 194.7
[M-H]- 366.08055 190.7
[M+NH4]+ 385.12165 200.9
[M+K]+ 406.05099 188.7
[M+H-H2O]+ 350.08509 177.1
[M+HCOO]- 412.08603 197.6
[M+CH3COO]- 426.10168 194.8
[M+Na-2H]- 388.06250 185.7
[M]+ 367.08728 188.6
[M]- 367.08838 188.6
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.