CID 211754

23563-77-1

Structural Information

Molecular Formula
C13H20N2O5S2
SMILES
C1=CC(=CC=C1C(=O)CCOS(=O)(=O)O)NCCNCCS
InChI
InChI=1S/C13H20N2O5S2/c16-13(5-9-20-22(17,18)19)11-1-3-12(4-2-11)15-7-6-14-8-10-21/h1-4,14-15,21H,5-10H2,(H,17,18,19)
InChIKey
XDJAPCFNIUEZDN-UHFFFAOYSA-N
Compound name
[3-oxo-3-[4-[2-(2-sulfanylethylamino)ethylamino]phenyl]propyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.08136 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.08864 176.7
[M+Na]+ 371.07058 182.3
[M+NH4]+ 366.11518 181.0
[M+K]+ 387.04452 175.4
[M-H]- 347.07408 175.8
[M+Na-2H]- 369.05603 178.6
[M]+ 348.08081 177.6
[M]- 348.08191 177.6
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.