CID 56935802

3,5-dimethyltridecanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.22458 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.23186 166.7
[M+Na]+ 265.21380 169.5
[M-H]- 241.21730 164.2
[M+NH4]+ 260.25840 183.6
[M+K]+ 281.18774 167.7
[M+H-H2O]+ 225.22184 161.0
[M+HCOO]- 287.22278 183.8
[M+CH3COO]- 301.23843 197.2
[M+Na-2H]- 263.19925 164.6
[M]+ 242.22403 169.8
[M]- 242.22513 169.8
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

No patent data available for this compound.