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 175.7
[M+Na]+ 371.07058 179.3
[M-H]- 347.07408 176.2
[M+NH4]+ 366.11518 187.3
[M+K]+ 387.04452 174.1
[M+H-H2O]+ 331.07862 167.8
[M+HCOO]- 393.07956 187.0
[M+CH3COO]- 407.09521 209.3
[M+Na-2H]- 369.05603 177.6
[M]+ 348.08081 180.1
[M]- 348.08191 180.1
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.