CID 4689974

Methyl 4-(hexadecyloxy)benzoate

Structural Information

Molecular Formula
C24H40O3
SMILES
CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)OC
InChI
InChI=1S/C24H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27-23-19-17-22(18-20-23)24(25)26-2/h17-20H,3-16,21H2,1-2H3
InChIKey
WQOJBUZKWYRALG-UHFFFAOYSA-N
Compound name
methyl 4-hexadecoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

376.29776 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.305036 201.4
[M+Na]+ 399.286978 203.2
[M-H]- 375.290484 202.4
[M+NH4]+ 394.331583 213.4
[M+K]+ 415.260918 199.0
[M+H-H2O]+ 359.295020 192.6
[M+HCOO]- 421.295961 220.7
[M+CH3COO]- 435.311611 222.6
[M+Na-2H]- 397.272426 199.4
[M]+ 376.29721142 210.0
[M]- 376.29830858 210.0
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