CID 45091923

168762-94-5

Structural Information

Molecular Formula

C₉H₁₃NO₄

SMILES

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

InChI

InChI=1S/C9H13NO4/c1-9(2,3)14-8(13)10-6-4-5-7(11)12/h6H2,1-3H3,(H,10,13)(H,11,12)

InChIKey

UEFFBQMMDMUCRR-UHFFFAOYSA-N

Compound name

4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 199.08446 Da
Monoisotopic Mass: 0.9
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]+	200.09174	143.8
[M+Na]+	222.07368	150.7
[M+NH4]+	217.11828	145.3
[M+K]+	238.04762	145.5
[M-H]-	198.07718	132.8
[M+Na-2H]-	220.05913	142.1
[M]+	199.08391	140.4
[M]-	199.08501	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe