CID 56935801

3,5-dimethyldodecanoic acid

Structural Information

Molecular Formula
C14H28O2
SMILES
CCCCCCCC(C)CC(C)CC(=O)O
InChI
InChI=1S/C14H28O2/c1-4-5-6-7-8-9-12(2)10-13(3)11-14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16)
InChIKey
BJCDOTOCKDZJAQ-UHFFFAOYSA-N
Compound name
3,5-dimethyldodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

45
Patents

228.20892 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.216196 162.1
[M+Na]+ 251.198138 165.2
[M-H]- 227.201644 159.8
[M+NH4]+ 246.242743 179.5
[M+K]+ 267.172078 163.7
[M+H-H2O]+ 211.206180 156.6
[M+HCOO]- 273.207121 179.5
[M+CH3COO]- 287.222771 194.2
[M+Na-2H]- 249.183586 160.6
[M]+ 228.20837142 164.8
[M]- 228.20946858 164.8
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