CID 5282737

12-tridecenoic acid

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

C=CCCCCCCCCCCC(=O)O

InChI

InChI=1S/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2H,1,3-12H2,(H,14,15)

InChIKey

PARCICAYFORNPH-UHFFFAOYSA-N

Compound name

tridec-12-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 543
Patents: 212.17763 Da
Monoisotopic Mass: 4.9
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	155.1
[M+Na]+	235.166848	159.3
[M-H]-	211.170354	152.8
[M+NH4]+	230.211453	173.2
[M+K]+	251.140788	156.5
[M+H-H2O]+	195.174890	149.6
[M+HCOO]-	257.175831	175.0
[M+CH3COO]-	271.191481	188.6
[M+Na-2H]-	233.152296	156.7
[M]+	212.17708142	158.0
[M]-	212.17817858	158.0

Literature stripe

literature stripe

Patent stripe

patents stripe