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

22
Patents

272.19876 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.20604 171.1
[M+Na]+ 295.18798 173.5
[M-H]- 271.19148 167.0
[M+NH4]+ 290.23258 185.7
[M+K]+ 311.16192 171.3
[M+H-H2O]+ 255.19602 165.1
[M+HCOO]- 317.19696 187.2
[M+CH3COO]- 331.21261 197.7
[M+Na-2H]- 293.17343 168.6
[M]+ 272.19821 174.4
[M]- 272.19931 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