CID 210341

Brn 3070964

Structural Information

Molecular Formula
C17H21NO4S2
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)OCCNCCSS(=O)(=O)O
InChI
InChI=1S/C17H21NO4S2/c19-24(20,21)23-14-12-18-11-13-22-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,19,20,21)
InChIKey
IHWVFIFWNOQDMH-UHFFFAOYSA-N
Compound name
[phenyl-[2-(2-sulfosulfanylethylamino)ethoxy]methyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.0912 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.09848 180.1
[M+Na]+ 390.08042 189.5
[M+NH4]+ 385.12502 186.6
[M+K]+ 406.05436 180.2
[M-H]- 366.08392 182.6
[M+Na-2H]- 388.06587 186.5
[M]+ 367.09065 182.9
[M]- 367.09175 182.9
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.