CID 168261154

2923843-97-2

Structural Information

Molecular Formula

C₁₂H₁₇NO₄

SMILES

CC1(CN(C1)C(=O)OC(C)(C)C)C#CC(=O)O

InChI

InChI=1S/C12H17NO4/c1-11(2,3)17-10(16)13-7-12(4,8-13)6-5-9(14)15/h7-8H2,1-4H3,(H,14,15)

InChIKey

GKXLOCPAYCHJQF-UHFFFAOYSA-N

Compound name

3-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]prop-2-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 239.11575 Da
Monoisotopic Mass: 1.7
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]+	240.123026	154.5
[M+Na]+	262.104968	161.2
[M-H]-	238.108474	154.5
[M+NH4]+	257.149573	164.5
[M+K]+	278.078908	163.6
[M+H-H2O]+	222.113010	139.8
[M+HCOO]-	284.113951	164.9
[M+CH3COO]-	298.129601	197.6
[M+Na-2H]-	260.090416	156.0
[M]+	239.11520142	158.2
[M]-	239.11629858	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe