CID 6027581

Chembl471828

Structural Information

Molecular Formula

C₂₁H₁₈O₄S

SMILES

C1=CC=C(C=C1)COC2=CC=C(C=C2)OS(=O)(=O)/C=C/C3=CC=CC=C3

InChI

InChI=1S/C21H18O4S/c22-26(23,16-15-18-7-3-1-4-8-18)25-21-13-11-20(12-14-21)24-17-19-9-5-2-6-10-19/h1-16H,17H2/b16-15+

InChIKey

AOPFHAGONPPDBQ-FOCLMDBBSA-N

Compound name

(4-phenylmethoxyphenyl) (E)-2-phenylethenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 366.0926 Da
Monoisotopic Mass: 4.9
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]+	367.09988	184.5
[M+Na]+	389.08182	199.6
[M+NH4]+	384.12642	192.1
[M+K]+	405.05576	189.0
[M-H]-	365.08532	190.1
[M+Na-2H]-	387.06727	195.6
[M]+	366.09205	188.9
[M]-	366.09315	188.9

Literature stripe

literature stripe

Patent stripe

patents stripe