CID 1121560

N-(2,3-dimethylphenyl)-n-(phenylsulfonyl)glycine

Structural Information

Molecular Formula
C16H17NO4S
SMILES
CC1=C(C(=CC=C1)N(CC(=O)O)S(=O)(=O)C2=CC=CC=C2)C
InChI
InChI=1S/C16H17NO4S/c1-12-7-6-10-15(13(12)2)17(11-16(18)19)22(20,21)14-8-4-3-5-9-14/h3-10H,11H2,1-2H3,(H,18,19)
InChIKey
BEIQAVSPWGNCMX-UHFFFAOYSA-N
Compound name
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

319.08783 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.09511 171.1
[M+Na]+ 342.07705 182.5
[M+NH4]+ 337.12165 177.5
[M+K]+ 358.05099 175.9
[M-H]- 318.08055 173.8
[M+Na-2H]- 340.06250 178.2
[M]+ 319.08728 173.9
[M]- 319.08838 173.9
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.