CID 5312613

10-dodecynoic acid

Structural Information

Molecular Formula
C12H20O2
SMILES
CC#CCCCCCCCCC(=O)O
InChI
InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h4-11H2,1H3,(H,13,14)
InChIKey
YNWDMJAISSCMNC-UHFFFAOYSA-N
Compound name
dodec-10-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
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 145.4
[M+Na]+ 219.13555 152.6
[M-H]- 195.13905 143.2
[M+NH4]+ 214.18015 162.3
[M+K]+ 235.10949 149.7
[M+H-H2O]+ 179.14359 134.5
[M+HCOO]- 241.14453 160.4
[M+CH3COO]- 255.16018 192.0
[M+Na-2H]- 217.12100 147.5
[M]+ 196.14578 142.5
[M]- 196.14688 142.5
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

patents stripe