CID 5282736

Isotridecenoic acid

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

C/C=C/CCCCCCCCCC(=O)O

InChI

InChI=1S/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-3H,4-12H2,1H3,(H,14,15)/b3-2+

InChIKey

GMIPYROQJHDYBM-NSCUHMNNSA-N

Compound name

(E)-tridec-11-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 212.17763 Da
Monoisotopic Mass: 4.6
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]+	213.184906	155.3
[M+Na]+	235.166848	159.7
[M-H]-	211.170354	153.0
[M+NH4]+	230.211453	173.5
[M+K]+	251.140788	156.9
[M+H-H2O]+	195.174890	149.9
[M+HCOO]-	257.175831	175.2
[M+CH3COO]-	271.191481	188.0
[M+Na-2H]-	233.152296	156.9
[M]+	212.17708142	158.1
[M]-	212.17817858	158.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe