CID 14250267

Dodecanedioic acid, mono(phenylmethyl) ester

Structural Information

Molecular Formula
C19H28O4
SMILES
C1=CC=C(C=C1)COC(=O)CCCCCCCCCCC(=O)O
InChI
InChI=1S/C19H28O4/c20-18(21)14-10-5-3-1-2-4-6-11-15-19(22)23-16-17-12-8-7-9-13-17/h7-9,12-13H,1-6,10-11,14-16H2,(H,20,21)
InChIKey
ZDTVBXVYNIHVNR-UHFFFAOYSA-N
Compound name
12-oxo-12-phenylmethoxydodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

128
Patents

320.19876 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.206036 181.4
[M+Na]+ 343.187978 183.9
[M-H]- 319.191484 181.7
[M+NH4]+ 338.232583 194.5
[M+K]+ 359.161918 180.5
[M+H-H2O]+ 303.196020 173.5
[M+HCOO]- 365.196961 200.3
[M+CH3COO]- 379.212611 206.0
[M+Na-2H]- 341.173426 181.2
[M]+ 320.19821142 186.0
[M]- 320.19930858 186.0
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