CID 210305

Brn 2168336

Structural Information

Molecular Formula
C15H25NO5S2
SMILES
CCCOC1=CC=C(C=C1)OCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C15H25NO5S2/c1-2-11-20-14-5-7-15(8-6-14)21-12-4-3-9-16-10-13-22-23(17,18)19/h5-8,16H,2-4,9-13H2,1H3,(H,17,18,19)
InChIKey
KLRVDGOIKWNGSC-UHFFFAOYSA-N
Compound name
1-propoxy-4-[4-(2-sulfosulfanylethylamino)butoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.1174 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.12468 181.6
[M+Na]+ 386.10662 185.4
[M-H]- 362.11012 181.9
[M+NH4]+ 381.15122 193.3
[M+K]+ 402.08056 180.0
[M+H-H2O]+ 346.11466 173.8
[M+HCOO]- 408.11560 192.4
[M+CH3COO]- 422.13125 209.9
[M+Na-2H]- 384.09207 182.8
[M]+ 363.11685 188.9
[M]- 363.11795 188.9
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

patents stripe