CID 146081936

2387234-48-0

Structural Information

Molecular Formula

C₁₁H₁₆N₂O₄

SMILES

CC(C)(C)OC(=O)N1CC(C1)(CC(=O)O)C#N

InChI

InChI=1S/C11H16N2O4/c1-10(2,3)17-9(16)13-6-11(5-12,7-13)4-8(14)15/h4,6-7H2,1-3H3,(H,14,15)

InChIKey

JEKBDBOLWVASAE-UHFFFAOYSA-N

Compound name

2-[3-cyano-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: 240.11101 Da
Monoisotopic Mass: -0.1
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]+	241.118286	153.7
[M+Na]+	263.100228	159.8
[M-H]-	239.103734	154.6
[M+NH4]+	258.144833	163.6
[M+K]+	279.074168	163.5
[M+H-H2O]+	223.108270	138.1
[M+HCOO]-	285.109211	166.4
[M+CH3COO]-	299.124861	202.6
[M+Na-2H]-	261.085676	156.2
[M]+	240.11046142	158.0
[M]-	240.11155858	158.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.