CID 393710

Nsc696223

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

C#CCNC(CC1=CC=CC=C1)C(=O)O

InChI

InChI=1S/C12H13NO2/c1-2-8-13-11(12(14)15)9-10-6-4-3-5-7-10/h1,3-7,11,13H,8-9H2,(H,14,15)

InChIKey

HVEVLKKVVGKBPS-UHFFFAOYSA-N

Compound name

3-phenyl-2-(prop-2-ynylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 269
Patents: 203.09464 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]+	204.10192	150.0
[M+Na]+	226.08386	157.4
[M-H]-	202.08736	150.3
[M+NH4]+	221.12846	165.5
[M+K]+	242.05780	153.2
[M+H-H2O]+	186.09190	137.7
[M+HCOO]-	248.09284	166.0
[M+CH3COO]-	262.10849	193.5
[M+Na-2H]-	224.06931	152.6
[M]+	203.09409	143.1
[M]-	203.09519	143.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe