CID 5282902

4-hydroxy-tridecanoic acid

Structural Information

Molecular Formula

C₁₃H₂₆O₃

SMILES

CCCCCCCCCC(CCC(=O)O)O

InChI

InChI=1S/C13H26O3/c1-2-3-4-5-6-7-8-9-12(14)10-11-13(15)16/h12,14H,2-11H2,1H3,(H,15,16)

InChIKey

XGRUVWYMXLQICK-UHFFFAOYSA-N

Compound name

4-hydroxytridecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 230.1882 Da
Monoisotopic Mass: 4.0
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]+	231.19548	160.7
[M+Na]+	253.17742	164.0
[M-H]-	229.18092	157.0
[M+NH4]+	248.22202	177.3
[M+K]+	269.15136	161.8
[M+H-H2O]+	213.18546	155.2
[M+HCOO]-	275.18640	178.1
[M+CH3COO]-	289.20205	189.7
[M+Na-2H]-	251.16287	160.4
[M]+	230.18765	163.1
[M]-	230.18875	163.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe