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

literature stripe

Patent stripe

patents stripe