CID 71312309

Ns00009756

Structural Information

Molecular Formula
C15H21NO5S
SMILES
CC1=C(C(=CC=C1)C)N(CCSCC(C(=O)O)O)C(=O)CO
InChI
InChI=1S/C15H21NO5S/c1-10-4-3-5-11(2)14(10)16(13(19)8-17)6-7-22-9-12(18)15(20)21/h3-5,12,17-18H,6-9H2,1-2H3,(H,20,21)
InChIKey
ITBMGKAFDVZYSP-UHFFFAOYSA-N
Compound name
2-hydroxy-3-[2-(N-(2-hydroxyacetyl)-2,6-dimethylanilino)ethylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.11404 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.121316 175.4
[M+Na]+ 350.103258 178.8
[M-H]- 326.106764 175.6
[M+NH4]+ 345.147863 187.8
[M+K]+ 366.077198 176.4
[M+H-H2O]+ 310.111300 168.4
[M+HCOO]- 372.112241 187.8
[M+CH3COO]- 386.127891 207.1
[M+Na-2H]- 348.088706 171.6
[M]+ 327.11349142 179.0
[M]- 327.11458858 179.0
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

No patent data available for this compound.