CID 44159146

1175621-48-3

Structural Information

Molecular Formula

C₁₀H₁₅NO₄

SMILES

CC(C)(C)OC(=O)NCCC#CC(=O)O

InChI

InChI=1S/C10H15NO4/c1-10(2,3)15-9(14)11-7-5-4-6-8(12)13/h5,7H2,1-3H3,(H,11,14)(H,12,13)

InChIKey

IIUCWHQBKUDVFC-UHFFFAOYSA-N

Compound name

5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 213.10011 Da
Monoisotopic Mass: 1.4
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]+	214.10739	147.7
[M+Na]+	236.08933	154.4
[M+NH4]+	231.13393	149.0
[M+K]+	252.06327	149.0
[M-H]-	212.09283	136.7
[M+Na-2H]-	234.07478	145.7
[M]+	213.09956	144.2
[M]-	213.10066	144.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe