CID 6448405

86867-11-0

Structural Information

Molecular Formula

C₁₃H₁₃NO₅

SMILES

CCOC(=O)NC1=CC=C(C=C1)C(=O)/C=C/C(=O)O

InChI

InChI=1S/C13H13NO5/c1-2-19-13(18)14-10-5-3-9(4-6-10)11(15)7-8-12(16)17/h3-8H,2H2,1H3,(H,14,18)(H,16,17)/b8-7+

InChIKey

VXGYOBICIJPEIK-BQYQJAHWSA-N

Compound name

(E)-4-[4-(ethoxycarbonylamino)phenyl]-4-oxobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 263.07938 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]+	264.086656	157.5
[M+Na]+	286.068598	163.0
[M-H]-	262.072104	159.5
[M+NH4]+	281.113203	172.7
[M+K]+	302.042538	161.1
[M+H-H2O]+	246.076640	150.7
[M+HCOO]-	308.077581	179.1
[M+CH3COO]-	322.093231	194.6
[M+Na-2H]-	284.054046	159.1
[M]+	263.07883142	158.8
[M]-	263.07992858	158.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe