CID 209094

Carbonic acid, dithio-, s-(2-aminoethyl) ester, s-ester with 6-mercaptohexanoic acid, hydrochloride

Structural Information

Molecular Formula
C9H17NO3S2
SMILES
C(CCC(=O)O)CCSC(=O)SCCN
InChI
InChI=1S/C9H17NO3S2/c10-5-7-15-9(13)14-6-3-1-2-4-8(11)12/h1-7,10H2,(H,11,12)
InChIKey
KSWHHDSESUAJHA-UHFFFAOYSA-N
Compound name
6-(2-aminoethylsulfanylcarbonylsulfanyl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.06499 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.07227 155.5
[M+Na]+ 274.05421 159.4
[M-H]- 250.05771 152.6
[M+NH4]+ 269.09881 171.5
[M+K]+ 290.02815 155.0
[M+H-H2O]+ 234.06225 149.1
[M+HCOO]- 296.06319 164.5
[M+CH3COO]- 310.07884 190.8
[M+Na-2H]- 272.03966 152.4
[M]+ 251.06444 158.0
[M]- 251.06554 158.0
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.