CID 3058840

75664-11-8

Structural Information

Molecular Formula
C14H17NO4S
SMILES
C1CC(N([C@@H]1C(=O)O)C(=O)CCS)C2=CC=CC=C2O
InChI
InChI=1S/C14H17NO4S/c16-12-4-2-1-3-9(12)10-5-6-11(14(18)19)15(10)13(17)7-8-20/h1-4,10-11,16,20H,5-8H2,(H,18,19)/t10?,11-/m0/s1
InChIKey
PLOGHBPRLBIIEP-DTIOYNMSSA-N
Compound name
(2S)-5-(2-hydroxyphenyl)-1-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.08783 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.09511 167.8
[M+Na]+ 318.07705 176.4
[M+NH4]+ 313.12165 173.6
[M+K]+ 334.05099 172.4
[M-H]- 294.08055 168.0
[M+Na-2H]- 316.06250 170.0
[M]+ 295.08728 169.1
[M]- 295.08838 169.1
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.