CID 6027581

2-phenyl-ethenesulfonic acid 4-benzyloxy-phenyl ester

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.09988 186.6
[M+Na]+ 389.08182 193.5
[M-H]- 365.08532 196.0
[M+NH4]+ 384.12642 198.6
[M+K]+ 405.05576 187.7
[M+H-H2O]+ 349.08986 177.3
[M+HCOO]- 411.09080 204.8
[M+CH3COO]- 425.10645 209.4
[M+Na-2H]- 387.06727 190.8
[M]+ 366.09205 190.7
[M]- 366.09315 190.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.