CID 6450589

Propanoic acid, 3-dibenzo(b,e)thiepin-11(6h)-ylidene-, s,s-dioxide, (e)-

Structural Information

Molecular Formula

C₁₇H₁₄O₄S

SMILES

C1C2=CC=CC=C2/C(=C\CC(=O)O)/C3=CC=CC=C3S1(=O)=O

InChI

InChI=1S/C17H14O4S/c18-17(19)10-9-14-13-6-2-1-5-12(13)11-22(20,21)16-8-4-3-7-15(14)16/h1-9H,10-11H2,(H,18,19)/b14-9+

InChIKey

MGHYVISLVCDVKF-NTEUORMPSA-N

Compound name

(3E)-3-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 314.06128 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	315.068556	168.7
[M+Na]+	337.050498	176.0
[M-H]-	313.054004	173.9
[M+NH4]+	332.095103	185.9
[M+K]+	353.024438	175.1
[M+H-H2O]+	297.058540	164.4
[M+HCOO]-	359.059481	182.1
[M+CH3COO]-	373.075131	179.2
[M+Na-2H]-	335.035946	172.9
[M]+	314.06073142	168.5
[M]-	314.06182858	168.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.