CID 195334

121514-30-5

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₃S

SMILES

C1C(NC(S1)CC2=CNC3=C2C=C(C=C3)O)C(=O)O

InChI

InChI=1S/C13H14N2O3S/c16-8-1-2-10-9(4-8)7(5-14-10)3-12-15-11(6-19-12)13(17)18/h1-2,4-5,11-12,14-16H,3,6H2,(H,17,18)

InChIKey

DFSPELNJAJEWOM-UHFFFAOYSA-N

Compound name

2-[(5-hydroxy-1H-indol-3-yl)methyl]-1,3-thiazolidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 0
Patents: 278.0725 Da
Monoisotopic Mass: -0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	279.079776	160.9
[M+Na]+	301.061718	169.4
[M-H]-	277.065224	161.9
[M+NH4]+	296.106323	177.1
[M+K]+	317.035658	163.5
[M+H-H2O]+	261.069760	155.8
[M+HCOO]-	323.070701	172.1
[M+CH3COO]-	337.086351	171.2
[M+Na-2H]-	299.047166	159.0
[M]+	278.07195142	159.6
[M]-	278.07304858	159.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.