CID 209443

N-(2,3-dimercaptopropyl)taurine sodium salt

Structural Information

Molecular Formula
C5H13NO3S3
SMILES
C(CS(=O)(=O)O)NCC(CS)S
InChI
InChI=1S/C5H13NO3S3/c7-12(8,9)2-1-6-3-5(11)4-10/h5-6,10-11H,1-4H2,(H,7,8,9)
InChIKey
BCPCILQOSJFUSX-UHFFFAOYSA-N
Compound name
2-[2,3-bis(sulfanyl)propylamino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

231.00575 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.01303 147.1
[M+Na]+ 253.99497 152.3
[M-H]- 229.99847 144.3
[M+NH4]+ 249.03957 163.4
[M+K]+ 269.96891 146.5
[M+H-H2O]+ 214.00301 141.0
[M+HCOO]- 276.00395 151.0
[M+CH3COO]- 290.01960 186.4
[M+Na-2H]- 251.98042 147.3
[M]+ 231.00520 148.2
[M]- 231.00630 148.2
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

patents stripe