CID 152196

11-dodecynoic acid

Structural Information

Molecular Formula
C12H20O2
SMILES
C#CCCCCCCCCCC(=O)O
InChI
InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h1H,3-11H2,(H,13,14)
InChIKey
VEWMMYQRMAYPIE-UHFFFAOYSA-N
Compound name
dodec-11-ynoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

58
Patents

196.14633 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.15361 145.1
[M+Na]+ 219.13555 152.2
[M-H]- 195.13905 142.9
[M+NH4]+ 214.18015 161.9
[M+K]+ 235.10949 149.2
[M+H-H2O]+ 179.14359 134.1
[M+HCOO]- 241.14453 160.1
[M+CH3COO]- 255.16018 192.6
[M+Na-2H]- 217.12100 147.2
[M]+ 196.14578 142.3
[M]- 196.14688 142.3
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