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 167.3
[M+Na]+ 318.07705 173.4
[M-H]- 294.08055 170.1
[M+NH4]+ 313.12165 182.2
[M+K]+ 334.05099 169.6
[M+H-H2O]+ 278.08509 160.9
[M+HCOO]- 340.08603 179.3
[M+CH3COO]- 354.10168 195.2
[M+Na-2H]- 316.06250 163.3
[M]+ 295.08728 167.8
[M]- 295.08838 167.8
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.