CID 210367

Brn 2161018

Structural Information

Molecular Formula
C12H18ClNO4S2
SMILES
C1=CC=C(C(=C1)OCCCCNCCSS(=O)(=O)O)Cl
InChI
InChI=1S/C12H18ClNO4S2/c13-11-5-1-2-6-12(11)18-9-4-3-7-14-8-10-19-20(15,16)17/h1-2,5-6,14H,3-4,7-10H2,(H,15,16,17)
InChIKey
ISZBMYNBANVCOA-UHFFFAOYSA-N
Compound name
1-chloro-2-[4-(2-sulfosulfanylethylamino)butoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.0366 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.04388 174.5
[M+Na]+ 362.02582 183.2
[M+NH4]+ 357.07042 180.7
[M+K]+ 377.99976 173.9
[M-H]- 338.02932 174.5
[M+Na-2H]- 360.01127 177.4
[M]+ 339.03605 176.7
[M]- 339.03715 176.7
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.