CID 115339374

1544913-84-9

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

C=CC(=O)NC1=CC=C(C=C1)CCC(=O)O

InChI

InChI=1S/C12H13NO3/c1-2-11(14)13-10-6-3-9(4-7-10)5-8-12(15)16/h2-4,6-7H,1,5,8H2,(H,13,14)(H,15,16)

InChIKey

CWFSSDNMEXQXJY-UHFFFAOYSA-N

Compound name

3-[4-(prop-2-enoylamino)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 219.08954 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]+	220.096816	148.4
[M+Na]+	242.078758	154.4
[M-H]-	218.082264	150.5
[M+NH4]+	237.123363	165.6
[M+K]+	258.052698	151.6
[M+H-H2O]+	202.086800	142.1
[M+HCOO]-	264.087741	170.7
[M+CH3COO]-	278.103391	188.4
[M+Na-2H]-	240.064206	151.6
[M]+	219.08899142	147.9
[M]-	219.09008858	147.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.