CID 569775

67189-37-1

Structural Information

Molecular Formula
C11H13NO2S
SMILES
CC1=CC=C(C=C1)C2NC(CS2)C(=O)O
InChI
InChI=1S/C11H13NO2S/c1-7-2-4-8(5-3-7)10-12-9(6-15-10)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)
InChIKey
HTRWLFRKMUVNPG-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

9
Patents

223.0667 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.07398 148.8
[M+Na]+ 246.05592 155.9
[M-H]- 222.05942 151.8
[M+NH4]+ 241.10052 166.8
[M+K]+ 262.02986 151.7
[M+H-H2O]+ 206.06396 142.9
[M+HCOO]- 268.06490 162.4
[M+CH3COO]- 282.08055 181.3
[M+Na-2H]- 244.04137 147.5
[M]+ 223.06615 146.4
[M]- 223.06725 146.4
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