CID 5832663

331460-88-9

Structural Information

Molecular Formula
C22H15ClO6S
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C/C(=O)C3=CC=C(C=C3)OS(=O)(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H15ClO6S/c23-17-5-9-19(10-6-17)30(25,26)29-18-7-3-16(4-8-18)20(24)11-1-15-2-12-21-22(13-15)28-14-27-21/h1-13H,14H2/b11-1+
InChIKey
ODCOJXPXDGFICK-QQDOKKFESA-N
Compound name
[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] 4-chlorobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.0278 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.03508 201.6
[M+Na]+ 465.01702 210.7
[M-H]- 441.02052 214.3
[M+NH4]+ 460.06162 212.0
[M+K]+ 480.99096 207.5
[M+H-H2O]+ 425.02506 195.3
[M+HCOO]- 487.02600 212.3
[M+CH3COO]- 501.04165 221.4
[M+Na-2H]- 463.00247 204.1
[M]+ 442.02725 210.6
[M]- 442.02835 210.6
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.