CID 62822

Dodecylsuccinic acid

Structural Information

Molecular Formula
C16H30O4
SMILES
CCCCCCCCCCCCC(CC(=O)O)C(=O)O
InChI
InChI=1S/C16H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18/h14H,2-13H2,1H3,(H,17,18)(H,19,20)
InChIKey
YLAXZGYLWOGCBF-UHFFFAOYSA-N
Compound name
2-dodecylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

11630
Patents

286.21442 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.221696 175.6
[M+Na]+ 309.203638 177.6
[M-H]- 285.207144 171.3
[M+NH4]+ 304.248243 189.7
[M+K]+ 325.177578 175.1
[M+H-H2O]+ 269.211680 169.5
[M+HCOO]- 331.212621 191.4
[M+CH3COO]- 345.228271 200.7
[M+Na-2H]- 307.189086 172.6
[M]+ 286.21387142 179.3
[M]- 286.21496858 179.3
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