CID 5282690

2,4-dimethyl-dodecanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

228.20892 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.21620 162.1
[M+Na]+ 251.19814 165.2
[M-H]- 227.20164 159.8
[M+NH4]+ 246.24274 179.5
[M+K]+ 267.17208 163.7
[M+H-H2O]+ 211.20618 156.6
[M+HCOO]- 273.20712 179.5
[M+CH3COO]- 287.22277 194.2
[M+Na-2H]- 249.18359 160.6
[M]+ 228.20837 164.8
[M]- 228.20947 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