CID 119777

21224-68-0

Structural Information

Molecular Formula
C11H17NO4S2
SMILES
C1=CC=C(C=C1)OCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C11H17NO4S2/c13-18(14,15)17-10-8-12-7-4-9-16-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,13,14,15)
InChIKey
GNNDJXZJUQHATP-UHFFFAOYSA-N
Compound name
3-(2-sulfosulfanylethylamino)propoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.0599 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.06718 162.5
[M+Na]+ 314.04912 167.8
[M-H]- 290.05262 163.5
[M+NH4]+ 309.09372 177.1
[M+K]+ 330.02306 162.6
[M+H-H2O]+ 274.05716 155.5
[M+HCOO]- 336.05810 174.4
[M+CH3COO]- 350.07375 195.0
[M+Na-2H]- 312.03457 165.6
[M]+ 291.05935 166.7
[M]- 291.06045 166.7
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.