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 171.0
[M+Na]+ 342.07705 177.7
[M-H]- 318.08055 177.9
[M+NH4]+ 337.12165 185.1
[M+K]+ 358.05099 174.5
[M+H-H2O]+ 302.08509 163.4
[M+HCOO]- 364.08603 188.2
[M+CH3COO]- 378.10168 207.0
[M+Na-2H]- 340.06250 173.3
[M]+ 319.08728 174.9
[M]- 319.08838 174.9
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.