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 166.4
[M+Na]+ 328.06478 172.0
[M-H]- 304.06828 167.5
[M+NH4]+ 323.10938 180.7
[M+K]+ 344.03872 166.6
[M+H-H2O]+ 288.07282 159.5
[M+HCOO]- 350.07376 177.9
[M+CH3COO]- 364.08941 199.1
[M+Na-2H]- 326.05023 168.5
[M]+ 305.07501 171.4
[M]- 305.07611 171.4
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.