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

1
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

patents stripe