CID 10999666

Schembl6657145

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

C=CCCCCCC#CC#CCOCC(=O)O

InChI

InChI=1S/C14H18O3/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-14(15)16/h2H,1,3-7,12-13H2,(H,15,16)

InChIKey

KQGCGUWZWKPROC-UHFFFAOYSA-N

Compound name

2-dodec-11-en-2,4-diynoxyacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 234.1256 Da
Monoisotopic Mass: 3.3
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]+	235.13288	159.6
[M+Na]+	257.11482	167.8
[M-H]-	233.11832	159.2
[M+NH4]+	252.15942	171.1
[M+K]+	273.08876	163.9
[M+H-H2O]+	217.12286	146.0
[M+HCOO]-	279.12380	167.6
[M+CH3COO]-	293.13945	212.7
[M+Na-2H]-	255.10027	159.3
[M]+	234.12505	153.6
[M]-	234.12615	153.6

Literature stripe

literature stripe

Patent stripe

patents stripe