CID 103452

Dtxsid001341120

Structural Information

Molecular Formula

C₁₄H₁₇NO₄

SMILES

CCOC(=O)CC(=NC(C1=CC=CC=C1)C(=O)O)C

InChI

InChI=1S/C14H17NO4/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11/h4-8,13H,3,9H2,1-2H3,(H,17,18)

InChIKey

KPESVSQIGRIMDY-UHFFFAOYSA-N

Compound name

2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-2-phenylacetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 34
Patents: 263.11575 Da
Monoisotopic Mass: 1.9
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]+	264.123026	161.0
[M+Na]+	286.104968	165.1
[M-H]-	262.108474	163.9
[M+NH4]+	281.149573	176.7
[M+K]+	302.078908	164.4
[M+H-H2O]+	246.113010	153.9
[M+HCOO]-	308.113951	182.4
[M+CH3COO]-	322.129601	199.0
[M+Na-2H]-	284.090416	161.9
[M]+	263.11520142	162.9
[M]-	263.11629858	162.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe