CID 210308

21220-79-1

Structural Information

Molecular Formula
C22H29Cl2NO5S2
SMILES
C1=CC(=CC=C1OCCCCN(CCCCOC2=CC=C(C=C2)Cl)CCSS(=O)(=O)O)Cl
InChI
InChI=1S/C22H29Cl2NO5S2/c23-19-5-9-21(10-6-19)29-16-3-1-13-25(15-18-31-32(26,27)28)14-2-4-17-30-22-11-7-20(24)8-12-22/h5-12H,1-4,13-18H2,(H,26,27,28)
InChIKey
WFJHQGRQWDDBJB-UHFFFAOYSA-N
Compound name
1-chloro-4-[4-[4-(4-chlorophenoxy)butyl-(2-sulfosulfanylethyl)amino]butoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.0864 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.09368 219.6
[M+Na]+ 544.07562 229.8
[M+NH4]+ 539.12022 225.1
[M+K]+ 560.04956 218.3
[M-H]- 520.07912 221.7
[M+Na-2H]- 542.06107 224.2
[M]+ 521.08585 223.0
[M]- 521.08695 223.0
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.