CID 4120205

Methyl 3-(hexadecyloxy)benzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

376.29776 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.30504 201.4
[M+Na]+ 399.28698 203.2
[M-H]- 375.29048 202.4
[M+NH4]+ 394.33158 213.4
[M+K]+ 415.26092 199.0
[M+H-H2O]+ 359.29502 192.6
[M+HCOO]- 421.29596 220.7
[M+CH3COO]- 435.31161 222.6
[M+Na-2H]- 397.27243 199.4
[M]+ 376.29721 210.0
[M]- 376.29831 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