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]+ 236.004576 150.0
[M+Na]+ 257.986518 157.4
[M-H]- 233.990024 152.1
[M+NH4]+ 253.031123 168.7
[M+K]+ 273.960458 153.6
[M+H-H2O]+ 217.994560 144.6
[M+HCOO]- 279.995501 163.0
[M+CH3COO]- 294.011151 182.5
[M+Na-2H]- 255.971966 151.5
[M]+ 234.99675142 152.5
[M]- 234.99784858 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.