CID 5064578

Methyl 3-(dodecyloxy)benzoate

Structural Information

Molecular Formula
C20H32O3
SMILES
CCCCCCCCCCCCOC1=CC=CC(=C1)C(=O)OC
InChI
InChI=1S/C20H32O3/c1-3-4-5-6-7-8-9-10-11-12-16-23-19-15-13-14-18(17-19)20(21)22-2/h13-15,17H,3-12,16H2,1-2H3
InChIKey
JOYQSMXBQJIRSC-UHFFFAOYSA-N
Compound name
methyl 3-dodecoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.23514 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.24242 183.2
[M+Na]+ 343.22436 186.8
[M-H]- 319.22786 185.1
[M+NH4]+ 338.26896 197.7
[M+K]+ 359.19830 183.6
[M+H-H2O]+ 303.23240 175.2
[M+HCOO]- 365.23334 203.9
[M+CH3COO]- 379.24899 210.8
[M+Na-2H]- 341.20981 183.5
[M]+ 320.23459 190.4
[M]- 320.23569 190.4
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

No patent data available for this compound.