CID 217826

39718-74-6

Structural Information

Molecular Formula

C₁₂H₁₅NO₂

SMILES

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

InChI

InChI=1S/C12H15NO2/c1-3-8-13-11-6-4-10(5-7-11)9(2)12(14)15/h3-7,9,13H,1,8H2,2H3,(H,14,15)

InChIKey

UPNBDHDPMYTOHW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 205.11028 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]+	206.11756	147.3
[M+Na]+	228.09950	157.7
[M+NH4]+	223.14410	154.2
[M+K]+	244.07344	152.3
[M-H]-	204.10300	148.4
[M+Na-2H]-	226.08495	152.3
[M]+	205.10973	148.8
[M]-	205.11083	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe