CID 475767

Sporovexin a

Structural Information

Molecular Formula

C₁₂H₁₄O₅

SMILES

CC(CCOC1=CC=C(C=C1)C(=O)O)C(=O)O

InChI

InChI=1S/C12H14O5/c1-8(11(13)14)6-7-17-10-4-2-9(3-5-10)12(15)16/h2-5,8H,6-7H2,1H3,(H,13,14)(H,15,16)

InChIKey

NXKQNSVRERFPAM-UHFFFAOYSA-N

Compound name

4-(3-carboxybutoxy)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 238.08412 Da
Monoisotopic Mass: 1.8
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]+	239.09140	151.3
[M+Na]+	261.07334	156.9
[M-H]-	237.07684	152.0
[M+NH4]+	256.11794	167.1
[M+K]+	277.04728	155.6
[M+H-H2O]+	221.08138	145.2
[M+HCOO]-	283.08232	170.3
[M+CH3COO]-	297.09797	187.6
[M+Na-2H]-	259.05879	152.6
[M]+	238.08357	152.8
[M]-	238.08467	152.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.