CID 70663

1085-52-5

Structural Information

Molecular Formula
C10H15NO4S2
SMILES
C1=CC=C(C=C1)OCCNCCSS(=O)(=O)O
InChI
InChI=1S/C10H15NO4S2/c12-17(13,14)16-9-7-11-6-8-15-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,12,13,14)
InChIKey
CRSNGJNHERUXSD-UHFFFAOYSA-N
Compound name
2-(2-sulfosulfanylethylamino)ethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.04425 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.05153 158.4
[M+Na]+ 300.03347 164.1
[M-H]- 276.03697 159.6
[M+NH4]+ 295.07807 173.5
[M+K]+ 316.00741 159.1
[M+H-H2O]+ 260.04151 151.6
[M+HCOO]- 322.04245 170.6
[M+CH3COO]- 336.05810 192.1
[M+Na-2H]- 298.01892 161.9
[M]+ 277.04370 162.3
[M]- 277.04480 162.3
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.