CID 56935975

Methyl 3,5-dimethyldodecanoate

Structural Information

Molecular Formula
C15H30O2
SMILES
CCCCCCCC(C)CC(C)CC(=O)OC
InChI
InChI=1S/C15H30O2/c1-5-6-7-8-9-10-13(2)11-14(3)12-15(16)17-4/h13-14H,5-12H2,1-4H3
InChIKey
PWVKWNHPMFZRLD-UHFFFAOYSA-N
Compound name
methyl 3,5-dimethyldodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.22458 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.23186 166.2
[M+Na]+ 265.21380 169.5
[M-H]- 241.21730 165.2
[M+NH4]+ 260.25840 183.9
[M+K]+ 281.18774 168.6
[M+H-H2O]+ 225.22184 160.4
[M+HCOO]- 287.22278 184.8
[M+CH3COO]- 301.23843 199.2
[M+Na-2H]- 263.19925 164.7
[M]+ 242.22403 171.2
[M]- 242.22513 171.2
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

No patent data available for this compound.