CID 28212328

(4r)-3-(1h-indole-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid

Structural Information

Molecular Formula
C13H12N2O3S
SMILES
C1[C@H](N(CS1)C(=O)C2=CNC3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C13H12N2O3S/c16-12(15-7-19-6-11(15)13(17)18)9-5-14-10-4-2-1-3-8(9)10/h1-5,11,14H,6-7H2,(H,17,18)/t11-/m0/s1
InChIKey
AYPPMYKDLKFPBI-NSHDSACASA-N
Compound name
(4R)-3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.05685 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.06413 161.4
[M+Na]+ 299.04607 169.9
[M-H]- 275.04957 164.9
[M+NH4]+ 294.09067 178.7
[M+K]+ 315.02001 165.7
[M+H-H2O]+ 259.05411 155.6
[M+HCOO]- 321.05505 174.7
[M+CH3COO]- 335.07070 172.5
[M+Na-2H]- 297.03152 159.6
[M]+ 276.05630 161.8
[M]- 276.05740 161.8
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.