CID 3716860

1009671-00-4

Structural Information

Molecular Formula
C13H19NO4S
SMILES
CC1=CC(=C(C(=C1C)S(=O)(=O)NC(C)C(=O)O)C)C
InChI
InChI=1S/C13H19NO4S/c1-7-6-8(2)10(4)12(9(7)3)19(17,18)14-11(5)13(15)16/h6,11,14H,1-5H3,(H,15,16)
InChIKey
SVNVDQLSTLUUOY-UHFFFAOYSA-N
Compound name
2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

285.1035 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.11078 165.7
[M+Na]+ 308.09272 174.9
[M+NH4]+ 303.13732 171.0
[M+K]+ 324.06666 170.1
[M-H]- 284.09622 165.1
[M+Na-2H]- 306.07817 167.9
[M]+ 285.10295 167.0
[M]- 285.10405 167.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.