CID 393258

Nsc694896

Structural Information

Molecular Formula

C₉H₁₁N₃O₂

SMILES

C#CCNC(CC1=CN=CN1)C(=O)O

InChI

InChI=1S/C9H11N3O2/c1-2-3-11-8(9(13)14)4-7-5-10-6-12-7/h1,5-6,8,11H,3-4H2,(H,10,12)(H,13,14)

InChIKey

SVZLFLOVBBGVRX-UHFFFAOYSA-N

Compound name

3-(1H-imidazol-5-yl)-2-(prop-2-ynylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 193.08513 Da
Monoisotopic Mass: -2.6
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]+	194.092406	144.0
[M+Na]+	216.074348	151.1
[M-H]-	192.077854	140.3
[M+NH4]+	211.118953	158.0
[M+K]+	232.048288	147.8
[M+H-H2O]+	176.082390	129.9
[M+HCOO]-	238.083331	157.5
[M+CH3COO]-	252.098981	188.0
[M+Na-2H]-	214.059796	145.6
[M]+	193.08458142	135.7
[M]-	193.08567858	135.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.