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 213.3
[M+Na]+ 544.07562 217.3
[M-H]- 520.07912 218.1
[M+NH4]+ 539.12022 221.0
[M+K]+ 560.04956 209.9
[M+H-H2O]+ 504.08366 206.4
[M+HCOO]- 566.08460 215.2
[M+CH3COO]- 580.10025 237.1
[M+Na-2H]- 542.06107 212.9
[M]+ 521.08585 225.5
[M]- 521.08695 225.5
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.