CID 210380

Brn 2154534

Structural Information

Molecular Formula
C13H21NO5S2
SMILES
COC1=CC=C(C=C1)OCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C13H21NO5S2/c1-18-12-4-6-13(7-5-12)19-10-3-2-8-14-9-11-20-21(15,16)17/h4-7,14H,2-3,8-11H2,1H3,(H,15,16,17)
InChIKey
ITIHKDXKSDQGGZ-UHFFFAOYSA-N
Compound name
1-methoxy-4-[4-(2-sulfosulfanylethylamino)butoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.08612 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09340 173.5
[M+Na]+ 358.07534 178.3
[M-H]- 334.07884 174.3
[M+NH4]+ 353.11994 186.3
[M+K]+ 374.04928 173.2
[M+H-H2O]+ 318.08338 166.1
[M+HCOO]- 380.08432 184.9
[M+CH3COO]- 394.09997 204.1
[M+Na-2H]- 356.06079 175.5
[M]+ 335.08557 180.1
[M]- 335.08667 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.