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

11
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

literature stripe

Patent stripe

patents stripe