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]+ 349.088636 175.7
[M+Na]+ 371.070578 179.3
[M-H]- 347.074084 176.2
[M+NH4]+ 366.115183 187.3
[M+K]+ 387.044518 174.1
[M+H-H2O]+ 331.078620 167.8
[M+HCOO]- 393.079561 187.0
[M+CH3COO]- 407.095211 209.3
[M+Na-2H]- 369.056026 177.6
[M]+ 348.08081142 180.1
[M]- 348.08190858 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.