CID 1551727

N-phenethylmaleamic acid

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

C1=CC=C(C=C1)CCNC(=O)/C=C/C(=O)O

InChI

InChI=1S/C12H13NO3/c14-11(6-7-12(15)16)13-9-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,13,14)(H,15,16)/b7-6+

InChIKey

IREPTAJLMFBTRP-VOTSOKGWSA-N

Compound name

(E)-4-oxo-4-(2-phenylethylamino)but-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 20
Patents: 219.08954 Da
Monoisotopic Mass: 1.3
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	149.2
[M+Na]+	242.078758	154.3
[M-H]-	218.082264	150.9
[M+NH4]+	237.123363	166.1
[M+K]+	258.052698	151.4
[M+H-H2O]+	202.086800	142.6
[M+HCOO]-	264.087741	171.5
[M+CH3COO]-	278.103391	186.5
[M+Na-2H]-	240.064206	153.0
[M]+	219.08899142	148.2
[M]-	219.09008858	148.2

Literature stripe

literature stripe

Patent stripe

patents stripe