CID 210278

Brn 3056473

Structural Information

Molecular Formula

C₁₂H₂₅NO₃S₂

SMILES

C1CCC(C1)CCCCCNCCSS(=O)(=O)O

InChI

InChI=1S/C12H25NO3S2/c14-18(15,16)17-11-10-13-9-5-1-2-6-12-7-3-4-8-12/h12-13H,1-11H2,(H,14,15,16)

InChIKey

FLPBHSKQKWBWDM-UHFFFAOYSA-N

Compound name

5-(2-sulfosulfanylethylamino)pentylcyclopentane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 295.1276 Da
Monoisotopic Mass: 0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	296.13488	169.1
[M+Na]+	318.11682	172.5
[M-H]-	294.12032	169.3
[M+NH4]+	313.16142	185.5
[M+K]+	334.09076	167.7
[M+H-H2O]+	278.12486	163.0
[M+HCOO]-	340.12580	178.5
[M+CH3COO]-	354.14145	196.6
[M+Na-2H]-	316.10227	167.8
[M]+	295.12705	170.8
[M]-	295.12815	170.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe