CID 3053085

Succinic acid, (2-acetamido-4,5-dimethylphenyl)ester

Structural Information

Molecular Formula

C₁₄H₁₇NO₅

SMILES

CC1=CC(=C(C=C1C)OC(=O)CCC(=O)O)NC(=O)C

InChI

InChI=1S/C14H17NO5/c1-8-6-11(15-10(3)16)12(7-9(8)2)20-14(19)5-4-13(17)18/h6-7H,4-5H2,1-3H3,(H,15,16)(H,17,18)

InChIKey

VBXBTLGRDXXEEQ-UHFFFAOYSA-N

Compound name

4-(2-acetamido-4,5-dimethylphenoxy)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 279.1107 Da
Monoisotopic Mass: 1.0
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]+	280.117976	161.7
[M+Na]+	302.099918	168.3
[M-H]-	278.103424	164.3
[M+NH4]+	297.144523	177.0
[M+K]+	318.073858	167.0
[M+H-H2O]+	262.107960	155.3
[M+HCOO]-	324.108901	182.8
[M+CH3COO]-	338.124551	201.7
[M+Na-2H]-	300.085366	161.5
[M]+	279.11015142	165.0
[M]-	279.11124858	165.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe