CID 209092

19213-26-4

Structural Information

Molecular Formula
C8H15NO3S2
SMILES
C(CCSC(=O)SCCN)CC(=O)O
InChI
InChI=1S/C8H15NO3S2/c9-4-6-14-8(12)13-5-2-1-3-7(10)11/h1-6,9H2,(H,10,11)
InChIKey
SXMNWGXPKSNHLO-UHFFFAOYSA-N
Compound name
5-(2-aminoethylsulfanylcarbonylsulfanyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.04933 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.05661 151.4
[M+Na]+ 260.03855 155.7
[M-H]- 236.04205 148.6
[M+NH4]+ 255.08315 167.9
[M+K]+ 276.01249 151.5
[M+H-H2O]+ 220.04659 145.1
[M+HCOO]- 282.04753 160.6
[M+CH3COO]- 296.06318 187.9
[M+Na-2H]- 258.02400 148.7
[M]+ 237.04878 153.6
[M]- 237.04988 153.6
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.