CID 3025462

103182-83-8

Structural Information

Molecular Formula

C₁₂H₁₅NO₃S

SMILES

C1C(NC(S1)CCC2=CC=CC=C2O)C(=O)O

InChI

InChI=1S/C12H15NO3S/c14-10-4-2-1-3-8(10)5-6-11-13-9(7-17-11)12(15)16/h1-4,9,11,13-14H,5-7H2,(H,15,16)

InChIKey

ARLUWJUHWBBIOJ-UHFFFAOYSA-N

Compound name

2-[2-(2-hydroxyphenyl)ethyl]-1,3-thiazolidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 253.07727 Da
Monoisotopic Mass: -0.3
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]+	254.084546	156.4
[M+Na]+	276.066488	162.3
[M-H]-	252.069994	157.7
[M+NH4]+	271.111093	172.2
[M+K]+	292.040428	157.5
[M+H-H2O]+	236.074530	150.3
[M+HCOO]-	298.075471	168.3
[M+CH3COO]-	312.091121	184.0
[M+Na-2H]-	274.051936	154.5
[M]+	253.07672142	153.9
[M]-	253.07781858	153.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe