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

2
Annotation Hits: 0
References: 48
Patents: 330.08856 Da
Monoisotopic Mass: -0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	331.095836	172.5
[M+Na]+	353.077778	175.8
[M-H]-	329.081284	173.6
[M+NH4]+	348.122383	184.6
[M+K]+	369.051718	173.2
[M+H-H2O]+	313.085820	164.7
[M+HCOO]-	375.086761	189.1
[M+CH3COO]-	389.102411	204.1
[M+Na-2H]-	351.063226	175.3
[M]+	330.08801142	176.0
[M]-	330.08910858	176.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe