CID 554090

12-tridecynoic acid, methyl ester

Structural Information

Molecular Formula

C₁₄H₂₄O₂

SMILES

COC(=O)CCCCCCCCCCC#C

InChI

InChI=1S/C14H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h1H,4-13H2,2H3

InChIKey

LLYUQTVONAGBRD-UHFFFAOYSA-N

Compound name

methyl tridec-12-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 224.17763 Da
Monoisotopic Mass: 4.8
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]+	225.184906	151.6
[M+Na]+	247.166848	158.5
[M-H]-	223.170354	150.4
[M+NH4]+	242.211453	168.2
[M+K]+	263.140788	155.8
[M+H-H2O]+	207.174890	140.1
[M+HCOO]-	269.175831	167.5
[M+CH3COO]-	283.191481	199.8
[M+Na-2H]-	245.152296	153.4
[M]+	224.17708142	151.2
[M]-	224.17817858	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe