CID 273360

N-p-tosylglycine benzyl ester

Structural Information

Molecular Formula
C16H17NO4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C16H17NO4S/c1-13-7-9-15(10-8-13)22(19,20)17-11-16(18)21-12-14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3
InChIKey
UDLIDGRREQSGLX-UHFFFAOYSA-N
Compound name
benzyl 2-[(4-methylphenyl)sulfonylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

10
Patents

319.08783 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.09511 172.1
[M+Na]+ 342.07705 178.5
[M-H]- 318.08055 178.7
[M+NH4]+ 337.12165 186.1
[M+K]+ 358.05099 174.5
[M+H-H2O]+ 302.08509 164.2
[M+HCOO]- 364.08603 190.5
[M+CH3COO]- 378.10168 204.2
[M+Na-2H]- 340.06250 176.0
[M]+ 319.08728 176.1
[M]- 319.08838 176.1
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.