CID 91418

25350-46-3

Structural Information

Molecular Formula
C13H21NO3S2
SMILES
C1=CC=C(C=C1)CCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C13H21NO3S2/c15-19(16,17)18-12-11-14-10-6-2-5-9-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,15,16,17)
InChIKey
WIOLAWBMDVBVDE-UHFFFAOYSA-N
Compound name
5-(2-sulfosulfanylethylamino)pentylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.09628 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.10356 167.5
[M+Na]+ 326.08550 172.2
[M-H]- 302.08900 168.2
[M+NH4]+ 321.13010 181.7
[M+K]+ 342.05944 166.0
[M+H-H2O]+ 286.09354 160.4
[M+HCOO]- 348.09448 178.5
[M+CH3COO]- 362.11013 198.8
[M+Na-2H]- 324.07095 169.4
[M]+ 303.09573 171.0
[M]- 303.09683 171.0
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.