CID 210370

S-2-((2-(m-chlorophenoxy)butyl)amino)ethyl thiosulfate

Structural Information

Molecular Formula
C12H18ClNO4S2
SMILES
CCC(CNCCSS(=O)(=O)O)OC1=CC(=CC=C1)Cl
InChI
InChI=1S/C12H18ClNO4S2/c1-2-11(9-14-6-7-19-20(15,16)17)18-12-5-3-4-10(13)8-12/h3-5,8,11,14H,2,6-7,9H2,1H3,(H,15,16,17)
InChIKey
VKLRPAKCNCPFJN-UHFFFAOYSA-N
Compound name
1-chloro-3-[1-(2-sulfosulfanylethylamino)butan-2-yloxy]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 170.7
[M+Na]+ 362.02582 176.4
[M-H]- 338.02932 172.2
[M+NH4]+ 357.07042 184.5
[M+K]+ 377.99976 170.2
[M+H-H2O]+ 322.03386 165.2
[M+HCOO]- 384.03480 176.9
[M+CH3COO]- 398.05045 203.5
[M+Na-2H]- 360.01127 171.7
[M]+ 339.03605 177.0
[M]- 339.03715 177.0
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.