CID 217832

39718-90-6

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

CC(C1=CC=C(C=C1)NCC#C)C(=O)O

InChI

InChI=1S/C12H13NO2/c1-3-8-13-11-6-4-10(5-7-11)9(2)12(14)15/h1,4-7,9,13H,8H2,2H3,(H,14,15)

InChIKey

JTHXGHBJEFBHEW-UHFFFAOYSA-N

Compound name

2-[4-(prop-2-ynylamino)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 203.09464 Da
Monoisotopic Mass: 2.1
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	149.4
[M+Na]+	226.08386	157.6
[M-H]-	202.08736	150.1
[M+NH4]+	221.12846	165.2
[M+K]+	242.05780	153.6
[M+H-H2O]+	186.09190	137.4
[M+HCOO]-	248.09284	165.5
[M+CH3COO]-	262.10849	194.5
[M+Na-2H]-	224.06931	151.4
[M]+	203.09409	142.9
[M]-	203.09519	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe