CID 3064584

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

Structural Information

Molecular Formula
C20H16N2O6S
SMILES
CC1=C(C(C2=C(N1)C3=CC=CC=C3S2(=O)=O)C4=CC=CC=C4[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C20H16N2O6S/c1-11-16(20(23)28-2)17(12-7-3-5-9-14(12)22(24)25)19-18(21-11)13-8-4-6-10-15(13)29(19,26)27/h3-10,17,21H,1-2H3
InChIKey
OJDQDMWFCTYBJV-UHFFFAOYSA-N
Compound name
methyl 2-methyl-4-(2-nitrophenyl)-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

412.0729 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.08018 189.5
[M+Na]+ 435.06212 202.8
[M+NH4]+ 430.10672 197.1
[M+K]+ 451.03606 197.6
[M-H]- 411.06562 193.0
[M+Na-2H]- 433.04757 195.2
[M]+ 412.07235 192.7
[M]- 412.07345 192.7
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.