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

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.