CID 137346751

2231674-42-1

Structural Information

Molecular Formula

C₁₅H₁₉NO₅

SMILES

CC(C)(C)OC(=O)N1CC(C1)(C2=CC=C(C=C2)C(=O)O)O

InChI

InChI=1S/C15H19NO5/c1-14(2,3)21-13(19)16-8-15(20,9-16)11-6-4-10(5-7-11)12(17)18/h4-7,20H,8-9H2,1-3H3,(H,17,18)

InChIKey

IAUXTZFBZGLNQB-UHFFFAOYSA-N

Compound name

4-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 293.1263 Da
Monoisotopic Mass: 1.1
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]+	294.133576	169.7
[M+Na]+	316.115518	174.3
[M-H]-	292.119024	172.3
[M+NH4]+	311.160123	177.8
[M+K]+	332.089458	176.0
[M+H-H2O]+	276.123560	158.6
[M+HCOO]-	338.124501	183.8
[M+CH3COO]-	352.140151	198.8
[M+Na-2H]-	314.100966	171.6
[M]+	293.12575142	179.0
[M]-	293.12684858	179.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.