CID 3074745

161364-53-0

Structural Information

Molecular Formula

C₁₆H₁₇N₃O₄S

SMILES

C1CSC(N1C(=O)CN2C=CN=C2)COC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C16H17N3O4S/c20-14(9-18-6-5-17-11-18)19-7-8-24-15(19)10-23-13-3-1-12(2-4-13)16(21)22/h1-6,11,15H,7-10H2,(H,21,22)

InChIKey

GGIYFRWWYWYZIO-UHFFFAOYSA-N

Compound name

4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 347.09396 Da
Monoisotopic Mass: 1.4
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]+	348.101236	179.2
[M+Na]+	370.083178	185.5
[M-H]-	346.086684	184.5
[M+NH4]+	365.127783	191.3
[M+K]+	386.057118	182.2
[M+H-H2O]+	330.091220	171.0
[M+HCOO]-	392.092161	192.2
[M+CH3COO]-	406.107811	203.9
[M+Na-2H]-	368.068626	174.9
[M]+	347.09341142	181.4
[M]-	347.09450858	181.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.