CID 9543661

3-methyl-tetradecanedioic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

272.19876 Da
Monoisotopic Mass

4.7
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

literature stripe

Patent stripe

patents stripe