CID 5312610

7-dodecynoic acid

Structural Information

Molecular Formula
C12H20O2
SMILES
CCCCC#CCCCCCC(=O)O
InChI
InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-4,7-11H2,1H3,(H,13,14)
InChIKey
PWFWYJYJCDMRTO-UHFFFAOYSA-N
Compound name
dodec-7-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

196.14633 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.15361 145.7
[M+Na]+ 219.13555 153.1
[M-H]- 195.13905 143.6
[M+NH4]+ 214.18015 162.7
[M+K]+ 235.10949 150.1
[M+H-H2O]+ 179.14359 134.8
[M+HCOO]- 241.14453 160.8
[M+CH3COO]- 255.16018 191.4
[M+Na-2H]- 217.12100 147.8
[M]+ 196.14578 142.8
[M]- 196.14688 142.8
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