CID 154699512

Zaltoprofen sulfoxide

Structural Information

Molecular Formula

C₁₇H₁₄O₄S

SMILES

CC(C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3C(=O)C2)C(=O)O

InChI

InChI=1S/C17H14O4S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)22(15)21/h2-8,10H,9H2,1H3,(H,19,20)

InChIKey

BMXFBJRSBWVAIU-UHFFFAOYSA-N

Compound name

2-(6,11-dioxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 314.06128 Da
Monoisotopic Mass: 2.2
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	166.2
[M+Na]+	337.050498	172.7
[M-H]-	313.054004	171.6
[M+NH4]+	332.095103	181.7
[M+K]+	353.024438	173.5
[M+H-H2O]+	297.058540	162.2
[M+HCOO]-	359.059481	178.6
[M+CH3COO]-	373.075131	205.0
[M+Na-2H]-	335.035946	167.9
[M]+	314.06073142	166.4
[M]-	314.06182858	166.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.