CID 5152765

Methyl 3-(tetradecyloxy)benzoate

Structural Information

Molecular Formula
C22H36O3
SMILES
CCCCCCCCCCCCCCOC1=CC=CC(=C1)C(=O)OC
InChI
InChI=1S/C22H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-25-21-17-15-16-20(19-21)22(23)24-2/h15-17,19H,3-14,18H2,1-2H3
InChIKey
SLZPMAFMEORNOE-UHFFFAOYSA-N
Compound name
methyl 3-tetradecoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

348.26645 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.27373 192.3
[M+Na]+ 371.25567 195.0
[M-H]- 347.25917 193.8
[M+NH4]+ 366.30027 205.6
[M+K]+ 387.22961 191.4
[M+H-H2O]+ 331.26371 183.9
[M+HCOO]- 393.26465 212.4
[M+CH3COO]- 407.28030 216.7
[M+Na-2H]- 369.24112 191.5
[M]+ 348.26590 200.3
[M]- 348.26700 200.3
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