CID 9927496

Taurox sb

Structural Information

Molecular Formula
C13H18N2O6S
SMILES
C1=CC=C(C=C1)COC(=O)NCCC(=O)NCCS(=O)(=O)O
InChI
InChI=1S/C13H18N2O6S/c16-12(14-8-9-22(18,19)20)6-7-15-13(17)21-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,14,16)(H,15,17)(H,18,19,20)
InChIKey
JPDXFSFKFIWBER-UHFFFAOYSA-N
Compound name
2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

330.08856 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.09584 173.1
[M+Na]+ 353.07778 178.4
[M+NH4]+ 348.12238 176.3
[M+K]+ 369.05172 174.4
[M-H]- 329.08128 171.0
[M+Na-2H]- 351.06323 175.0
[M]+ 330.08801 173.0
[M]- 330.08911 173.0
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

patents stripe