CID 99327

13505-32-3

Structural Information

Molecular Formula
C16H17NO4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C16H17NO4S/c1-12-7-9-14(10-8-12)22(20,21)17-15(16(18)19)11-13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3,(H,18,19)/t15-/m0/s1
InChIKey
CGRCVIZBNRUWLY-HNNXBMFYSA-N
Compound name
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

436
Patents

319.08783 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.09511 171.4
[M+Na]+ 342.07705 176.8
[M-H]- 318.08055 176.5
[M+NH4]+ 337.12165 184.5
[M+K]+ 358.05099 172.6
[M+H-H2O]+ 302.08509 163.9
[M+HCOO]- 364.08603 187.2
[M+CH3COO]- 378.10168 203.4
[M+Na-2H]- 340.06250 173.9
[M]+ 319.08728 173.0
[M]- 319.08838 173.0
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.