CID 9884220

Recilisib

Structural Information

Molecular Formula

C₁₆H₁₃ClO₄S

SMILES

C1=CC(=CC=C1CS(=O)(=O)/C=C/C2=CC=C(C=C2)C(=O)O)Cl

InChI

InChI=1S/C16H13ClO4S/c17-15-7-3-13(4-8-15)11-22(20,21)10-9-12-1-5-14(6-2-12)16(18)19/h1-10H,11H2,(H,18,19)/b10-9+

InChIKey

KBEKQQJUNVQLDZ-MDZDMXLPSA-N

Compound name

4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 17
References: 210
Patents: 336.0223 Da
Monoisotopic Mass: 3.2
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]+	337.029576	172.2
[M+Na]+	359.011518	180.9
[M-H]-	335.015024	178.1
[M+NH4]+	354.056123	186.4
[M+K]+	374.985458	174.1
[M+H-H2O]+	319.019560	166.3
[M+HCOO]-	381.020501	183.9
[M+CH3COO]-	395.036151	200.8
[M+Na-2H]-	356.996966	174.2
[M]+	336.02175142	177.0
[M]-	336.02284858	177.0

Literature stripe

literature stripe

Patent stripe

patents stripe