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 161.1
[M+Na]+ 308.09272 168.9
[M-H]- 284.09622 164.0
[M+NH4]+ 303.13732 176.9
[M+K]+ 324.06666 165.9
[M+H-H2O]+ 268.10076 155.4
[M+HCOO]- 330.10170 176.0
[M+CH3COO]- 344.11735 202.4
[M+Na-2H]- 306.07817 160.4
[M]+ 285.10295 165.3
[M]- 285.10405 165.3
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.