CID 9543662

5-methyl-tetradecanedioic acid

Structural Information

Molecular Formula
C15H28O4
SMILES
CC(CCCCCCCCC(=O)O)CCCC(=O)O
InChI
InChI=1S/C15H28O4/c1-13(10-8-12-15(18)19)9-6-4-2-3-5-7-11-14(16)17/h13H,2-12H2,1H3,(H,16,17)(H,18,19)
InChIKey
TVZISBAEBOPHEZ-UHFFFAOYSA-N
Compound name
5-methyltetradecanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

272.19876 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.206036 171.1
[M+Na]+ 295.187978 173.5
[M-H]- 271.191484 167.0
[M+NH4]+ 290.232583 185.7
[M+K]+ 311.161918 171.3
[M+H-H2O]+ 255.196020 165.1
[M+HCOO]- 317.196961 187.2
[M+CH3COO]- 331.212611 197.7
[M+Na-2H]- 293.173426 168.6
[M]+ 272.19821142 174.4
[M]- 272.19930858 174.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe