CID 44153423

(nonylphenyl) hydrogen succinate

Structural Information

Molecular Formula

C₁₉H₂₈O₄

SMILES

CCCCCCCCCC1=CC=CC=C1OC(=O)CCC(=O)O

InChI

InChI=1S/C19H28O4/c1-2-3-4-5-6-7-8-11-16-12-9-10-13-17(16)23-19(22)15-14-18(20)21/h9-10,12-13H,2-8,11,14-15H2,1H3,(H,20,21)

InChIKey

UESQDUJDKXPQAJ-UHFFFAOYSA-N

Compound name

4-(2-nonylphenoxy)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 320.19876 Da
Monoisotopic Mass: 5.3
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]+	321.206036	180.7
[M+Na]+	343.187978	184.2
[M-H]-	319.191484	181.4
[M+NH4]+	338.232583	194.1
[M+K]+	359.161918	180.9
[M+H-H2O]+	303.196020	173.1
[M+HCOO]-	365.196961	199.6
[M+CH3COO]-	379.212611	207.3
[M+Na-2H]-	341.173426	179.9
[M]+	320.19821142	185.7
[M]-	320.19930858	185.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe