CID 6366150

89217-68-5

Structural Information

Molecular Formula

C₁₅H₁₃NO₄S

SMILES

C1=CC=C(C=C1)/C=C/C(=O)NC2=CC=C(C=C2)S(=O)(=O)O

InChI

InChI=1S/C15H13NO4S/c17-15(11-6-12-4-2-1-3-5-12)16-13-7-9-14(10-8-13)21(18,19)20/h1-11H,(H,16,17)(H,18,19,20)/b11-6+

InChIKey

WRSKRHBACBNALX-IZZDOVSWSA-N

Compound name

4-[[(E)-3-phenylprop-2-enoyl]amino]benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 303.05652 Da
Monoisotopic Mass: 2.4
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]+	304.063796	167.1
[M+Na]+	326.045738	173.8
[M-H]-	302.049244	172.5
[M+NH4]+	321.090343	181.1
[M+K]+	342.019678	168.6
[M+H-H2O]+	286.053780	159.8
[M+HCOO]-	348.054721	184.5
[M+CH3COO]-	362.070371	197.4
[M+Na-2H]-	324.031186	171.1
[M]+	303.05597142	168.1
[M]-	303.05706858	168.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe