CID 3064585

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

Structural Information

Molecular Formula
C20H16BrNO4S
SMILES
CC1=C(C(C2=C(N1)C3=CC=CC=C3S2(=O)=O)C4=CC=C(C=C4)Br)C(=O)OC
InChI
InChI=1S/C20H16BrNO4S/c1-11-16(20(23)26-2)17(12-7-9-13(21)10-8-12)19-18(22-11)14-5-3-4-6-15(14)27(19,24)25/h3-10,17,22H,1-2H3
InChIKey
NNZAVGIBJAWNFW-UHFFFAOYSA-N
Compound name
methyl 4-(4-bromophenyl)-2-methyl-5,5-dioxo-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

444.99835 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.00563 186.5
[M+Na]+ 467.98757 200.3
[M-H]- 443.99107 195.8
[M+NH4]+ 463.03217 204.4
[M+K]+ 483.96151 187.6
[M+H-H2O]+ 427.99561 186.9
[M+HCOO]- 489.99655 198.3
[M+CH3COO]- 504.01220 199.2
[M+Na-2H]- 465.97302 189.5
[M]+ 444.99780 210.0
[M]- 444.99890 210.0
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.