CID 210375

21224-79-3

Structural Information

Molecular Formula
C13H21NO3S3
SMILES
C1=CC=C(C=C1)SCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C13H21NO3S3/c15-20(16,17)19-12-10-14-9-5-2-6-11-18-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,15,16,17)
InChIKey
NCIBCGFOVIJCAD-UHFFFAOYSA-N
Compound name
5-(2-sulfosulfanylethylamino)pentylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.06836 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.07564 173.1
[M+Na]+ 358.05758 177.3
[M-H]- 334.06108 172.5
[M+NH4]+ 353.10218 185.5
[M+K]+ 374.03152 168.8
[M+H-H2O]+ 318.06562 165.7
[M+HCOO]- 380.06656 178.0
[M+CH3COO]- 394.08221 203.9
[M+Na-2H]- 356.04303 174.3
[M]+ 335.06781 175.5
[M]- 335.06891 175.5
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.