CID 210354

21224-54-4

Structural Information

Molecular Formula
C12H19NO4S2
SMILES
COC1=CC=C(C=C1)CCCNCCSS(=O)(=O)O
InChI
InChI=1S/C12H19NO4S2/c1-17-12-6-4-11(5-7-12)3-2-8-13-9-10-18-19(14,15)16/h4-7,13H,2-3,8-10H2,1H3,(H,14,15,16)
InChIKey
PLABENSBAIEBPO-UHFFFAOYSA-N
Compound name
1-methoxy-4-[3-(2-sulfosulfanylethylamino)propyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.07556 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.08284 167.6
[M+Na]+ 328.06478 175.6
[M+NH4]+ 323.10938 173.7
[M+K]+ 344.03872 167.2
[M-H]- 304.06828 167.6
[M+Na-2H]- 326.05023 170.5
[M]+ 305.07501 169.4
[M]- 305.07611 169.4
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.