CID 107141313

1697579-67-1

Structural Information

Molecular Formula

C₁₃H₁₉N₃O₄

SMILES

CC(C)(C)OC(=O)N1CC(C1)(CC(=O)O)N2C=CN=C2

InChI

InChI=1S/C13H19N3O4/c1-12(2,3)20-11(19)15-7-13(8-15,6-10(17)18)16-5-4-14-9-16/h4-5,9H,6-8H2,1-3H3,(H,17,18)

InChIKey

APMRRTHGGGDJIA-UHFFFAOYSA-N

Compound name

2-[3-imidazol-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 281.13754 Da
Monoisotopic Mass: 0.0
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]+	282.144816	167.0
[M+Na]+	304.126758	171.7
[M-H]-	280.130264	168.4
[M+NH4]+	299.171363	175.2
[M+K]+	320.100698	173.8
[M+H-H2O]+	264.134800	155.1
[M+HCOO]-	326.135741	181.3
[M+CH3COO]-	340.151391	197.3
[M+Na-2H]-	302.112206	168.6
[M]+	281.13699142	177.2
[M]-	281.13808858	177.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.