CID 666161

2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylic acid

Structural Information

Molecular Formula
C12H15NO2S
SMILES
C1C(NC(S1)CCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C12H15NO2S/c14-12(15)10-8-16-11(13-10)7-6-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,14,15)
InChIKey
OFMACPNNROAUSV-UHFFFAOYSA-N
Compound name
2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

237.08235 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.08963 153.4
[M+Na]+ 260.07157 159.2
[M-H]- 236.07507 155.7
[M+NH4]+ 255.11617 170.4
[M+K]+ 276.04551 154.7
[M+H-H2O]+ 220.07961 146.9
[M+HCOO]- 282.08055 166.6
[M+CH3COO]- 296.09620 183.1
[M+Na-2H]- 258.05702 152.3
[M]+ 237.08180 150.9
[M]- 237.08290 150.9
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

patents stripe