CID 46872626

A-971432

Structural Information

Molecular Formula

C₁₈H₁₇Cl₂NO₃

SMILES

C1C(CN1CC2=CC=C(C=C2)OCC3=CC(=C(C=C3)Cl)Cl)C(=O)O

InChI

InChI=1S/C18H17Cl2NO3/c19-16-6-3-13(7-17(16)20)11-24-15-4-1-12(2-5-15)8-21-9-14(10-21)18(22)23/h1-7,14H,8-11H2,(H,22,23)

InChIKey

WAAWETUDFSIYSD-UHFFFAOYSA-N

Compound name

1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 11
Patents: 365.05856 Da
Monoisotopic Mass: 1.5
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]+	366.06584	171.9
[M+Na]+	388.04778	179.6
[M-H]-	364.05128	177.6
[M+NH4]+	383.09238	177.7
[M+K]+	404.02172	175.9
[M+H-H2O]+	348.05582	159.2
[M+HCOO]-	410.05676	181.0
[M+CH3COO]-	424.07241	213.5
[M+Na-2H]-	386.03323	172.6
[M]+	365.05801	184.5
[M]-	365.05911	184.5

Literature stripe

literature stripe

Patent stripe

patents stripe