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

2
References

0
Patents

278.0725 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.07978 160.9
[M+Na]+ 301.06172 169.4
[M-H]- 277.06522 161.9
[M+NH4]+ 296.10632 177.1
[M+K]+ 317.03566 163.5
[M+H-H2O]+ 261.06976 155.8
[M+HCOO]- 323.07070 172.1
[M+CH3COO]- 337.08635 171.2
[M+Na-2H]- 299.04717 159.0
[M]+ 278.07195 159.6
[M]- 278.07305 159.6
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

No patent data available for this compound.