CID 217964

Brn 0574731

Structural Information

Molecular Formula

C₁₇H₂₀N₂O₃S

SMILES

CC1=CC(=CC=C1)N2C(=O)C(SC2=NC3CCCC3)CC(=O)O

InChI

InChI=1S/C17H20N2O3S/c1-11-5-4-8-13(9-11)19-16(22)14(10-15(20)21)23-17(19)18-12-6-2-3-7-12/h4-5,8-9,12,14H,2-3,6-7,10H2,1H3,(H,20,21)

InChIKey

LDUWRKVIBDWOEW-UHFFFAOYSA-N

Compound name

2-[2-cyclopentylimino-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 332.11948 Da
Monoisotopic Mass: 3.1
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]+	333.126756	179.3
[M+Na]+	355.108698	185.1
[M-H]-	331.112204	187.9
[M+NH4]+	350.153303	195.5
[M+K]+	371.082638	181.0
[M+H-H2O]+	315.116740	172.3
[M+HCOO]-	377.117681	194.9
[M+CH3COO]-	391.133331	208.2
[M+Na-2H]-	353.094146	173.6
[M]+	332.11893142	178.5
[M]-	332.12002858	178.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.