CID 117890

8-dodecyn-1-ol, acetate

Structural Information

Molecular Formula
C14H24O2
SMILES
CCCC#CCCCCCCCOC(=O)C
InChI
InChI=1S/C14H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-4,7-13H2,1-2H3
InChIKey
KAOAAXSFXKKFGC-UHFFFAOYSA-N
Compound name
dodec-8-ynyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

224.17763 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.18491 152.2
[M+Na]+ 247.16685 159.3
[M-H]- 223.17035 151.1
[M+NH4]+ 242.21145 169.0
[M+K]+ 263.14079 156.7
[M+H-H2O]+ 207.17489 140.8
[M+HCOO]- 269.17583 168.2
[M+CH3COO]- 283.19148 198.6
[M+Na-2H]- 245.15230 154.0
[M]+ 224.17708 151.7
[M]- 224.17818 151.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe