CID 3068947

84006-63-3

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]+ 323.185276 178.4
[M+Na]+ 345.167218 182.2
[M-H]- 321.170724 181.0
[M+NH4]+ 340.211823 192.4
[M+K]+ 361.141158 181.8
[M+H-H2O]+ 305.175260 171.0
[M+HCOO]- 367.176201 197.5
[M+CH3COO]- 381.191851 210.0
[M+Na-2H]- 343.152666 176.3
[M]+ 322.17745142 185.1
[M]- 322.17854858 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.