CID 4063592

2-phenyl-ethanesulfonic acid 4-benzyloxy-phenyl ester

Structural Information

Molecular Formula
C21H20O4S
SMILES
C1=CC=C(C=C1)CCS(=O)(=O)OC2=CC=C(C=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C21H20O4S/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/h1-14H,15-17H2
InChIKey
NAOHEYRXSKBYQQ-UHFFFAOYSA-N
Compound name
(4-phenylmethoxyphenyl) 2-phenylethanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.10822 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.11550 187.0
[M+Na]+ 391.09744 193.5
[M-H]- 367.10094 196.3
[M+NH4]+ 386.14204 198.9
[M+K]+ 407.07138 188.2
[M+H-H2O]+ 351.10548 177.6
[M+HCOO]- 413.10642 205.0
[M+CH3COO]- 427.12207 210.8
[M+Na-2H]- 389.08289 191.2
[M]+ 368.10767 191.8
[M]- 368.10877 191.8
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.