CID 3068947

1-methyl-2-((1-oxohexyl)oxy)propyl 4-methoxybenzoate

Structural Information

Molecular Formula
C18H26O5
SMILES
CCCCCC(=O)OC(C)C(C)OC(=O)C1=CC=C(C=C1)OC
InChI
InChI=1S/C18H26O5/c1-5-6-7-8-17(19)22-13(2)14(3)23-18(20)15-9-11-16(21-4)12-10-15/h9-14H,5-8H2,1-4H3
InChIKey
VOOVQBNBWASLBG-UHFFFAOYSA-N
Compound name
3-hexanoyloxybutan-2-yl 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.178 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.18528 178.4
[M+Na]+ 345.16722 182.2
[M-H]- 321.17072 181.0
[M+NH4]+ 340.21182 192.4
[M+K]+ 361.14116 181.8
[M+H-H2O]+ 305.17526 171.0
[M+HCOO]- 367.17620 197.5
[M+CH3COO]- 381.19185 210.0
[M+Na-2H]- 343.15267 176.3
[M]+ 322.17745 185.1
[M]- 322.17855 185.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.