CID 5282656

5-methyl-2e-tridecenoic acid

Structural Information

Molecular Formula

C₁₄H₂₆O₂

SMILES

CCCCCCCCC(C)C/C=C/C(=O)O

InChI

InChI=1S/C14H26O2/c1-3-4-5-6-7-8-10-13(2)11-9-12-14(15)16/h9,12-13H,3-8,10-11H2,1-2H3,(H,15,16)/b12-9+

InChIKey

HRQKXMSCZPCUSK-FMIVXFBMSA-N

Compound name

(E)-5-methyltridec-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 226.19328 Da
Monoisotopic Mass: 5.6
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]+	227.200556	160.4
[M+Na]+	249.182498	164.1
[M-H]-	225.186004	158.0
[M+NH4]+	244.227103	177.9
[M+K]+	265.156438	161.5
[M+H-H2O]+	209.190540	154.8
[M+HCOO]-	271.191481	178.9
[M+CH3COO]-	285.207131	191.8
[M+Na-2H]-	247.167946	160.1
[M]+	226.19273142	162.9
[M]-	226.19382858	162.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe