CID 3086612

Taurosteine

Structural Information

Molecular Formula
C7H9NO4S2
SMILES
C1=CSC(=C1)C(=O)NCCS(=O)(=O)O
InChI
InChI=1S/C7H9NO4S2/c9-7(6-2-1-4-13-6)8-3-5-14(10,11)12/h1-2,4H,3,5H2,(H,8,9)(H,10,11,12)
InChIKey
JJXDGYJCYKWEAI-UHFFFAOYSA-N
Compound name
2-(thiophene-2-carbonylamino)ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

234.9973 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.00458 150.0
[M+Na]+ 257.98652 157.4
[M-H]- 233.99002 152.1
[M+NH4]+ 253.03112 168.7
[M+K]+ 273.96046 153.6
[M+H-H2O]+ 217.99456 144.6
[M+HCOO]- 279.99550 163.0
[M+CH3COO]- 294.01115 182.5
[M+Na-2H]- 255.97197 151.5
[M]+ 234.99675 152.5
[M]- 234.99785 152.5
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.