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

441
Patents

319.08783 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.095106 171.4
[M+Na]+ 342.077048 176.8
[M-H]- 318.080554 176.5
[M+NH4]+ 337.121653 184.5
[M+K]+ 358.050988 172.6
[M+H-H2O]+ 302.085090 163.9
[M+HCOO]- 364.086031 187.2
[M+CH3COO]- 378.101681 203.4
[M+Na-2H]- 340.062496 173.9
[M]+ 319.08728142 173.0
[M]- 319.08837858 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

literature stripe

Patent stripe

patents stripe