CID 5318367

11-hydroxy-9-tridecenoic acid

Structural Information

Molecular Formula

C₁₃H₂₄O₃

SMILES

CCC(/C=C/CCCCCCCC(=O)O)O

InChI

InChI=1S/C13H24O3/c1-2-12(14)10-8-6-4-3-5-7-9-11-13(15)16/h8,10,12,14H,2-7,9,11H2,1H3,(H,15,16)/b10-8+

InChIKey

NSVPCFNUUARRKL-CSKARUKUSA-N

Compound name

(E)-11-hydroxytridec-9-enoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 228.17255 Da
Monoisotopic Mass: 3.2
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]+	229.179826	159.3
[M+Na]+	251.161768	162.9
[M-H]-	227.165274	155.6
[M+NH4]+	246.206373	176.0
[M+K]+	267.135708	160.2
[M+H-H2O]+	211.169810	153.9
[M+HCOO]-	273.170751	176.9
[M+CH3COO]-	287.186401	188.2
[M+Na-2H]-	249.147216	159.1
[M]+	228.17200142	161.0
[M]-	228.17309858	161.0

Literature stripe

literature stripe

Patent stripe

patents stripe