CID 15079753

Lithium 5-(dimethylamino)pent-2-ynoate

Structural Information

Molecular Formula

C₇H₁₁NO₂

SMILES

CN(C)CCC#CC(=O)O

InChI

InChI=1S/C7H11NO2/c1-8(2)6-4-3-5-7(9)10/h4,6H2,1-2H3,(H,9,10)

InChIKey

FBHKZXMWDYVQIM-UHFFFAOYSA-N

Compound name

5-(dimethylamino)pent-2-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 141.07898 Da
Monoisotopic Mass: -1.6
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]+	142.086256	130.5
[M+Na]+	164.068198	138.8
[M-H]-	140.071704	130.2
[M+NH4]+	159.112803	149.5
[M+K]+	180.042138	138.4
[M+H-H2O]+	124.076240	119.6
[M+HCOO]-	186.077181	148.2
[M+CH3COO]-	200.092831	185.3
[M+Na-2H]-	162.053646	134.1
[M]+	141.07843142	126.0
[M]-	141.07952858	126.0

Literature stripe

literature stripe

Patent stripe

patents stripe