CID 54064333

5,6-dichloro-tetradecanoic acid

Structural Information

Molecular Formula
C14H26Cl2O2
SMILES
CCCCCCCCC(C(CCCC(=O)O)Cl)Cl
InChI
InChI=1S/C14H26Cl2O2/c1-2-3-4-5-6-7-9-12(15)13(16)10-8-11-14(17)18/h12-13H,2-11H2,1H3,(H,17,18)
InChIKey
MBWXQZXGUAFIDF-UHFFFAOYSA-N
Compound name
5,6-dichlorotetradecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

9
Patents

296.13098 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13826 170.6
[M+Na]+ 319.12020 175.0
[M-H]- 295.12370 167.7
[M+NH4]+ 314.16480 186.6
[M+K]+ 335.09414 169.5
[M+H-H2O]+ 279.12824 166.9
[M+HCOO]- 341.12918 178.8
[M+CH3COO]- 355.14483 202.2
[M+Na-2H]- 317.10565 168.3
[M]+ 296.13043 176.1
[M]- 296.13153 176.1
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