CID 3574987

Methyl 4-(decyloxy)benzoate

Structural Information

Molecular Formula

C₁₈H₂₈O₃

SMILES

CCCCCCCCCCOC1=CC=C(C=C1)C(=O)OC

InChI

InChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-10-15-21-17-13-11-16(12-14-17)18(19)20-2/h11-14H,3-10,15H2,1-2H3

InChIKey

PVYKKUGCNXURBV-UHFFFAOYSA-N

Compound name

methyl 4-decoxybenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 28
Patents: 292.20386 Da
Monoisotopic Mass: 6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	293.211136	174.0
[M+Na]+	315.193078	178.5
[M-H]-	291.196584	176.3
[M+NH4]+	310.237683	189.6
[M+K]+	331.167018	175.8
[M+H-H2O]+	275.201120	166.5
[M+HCOO]-	337.202061	195.4
[M+CH3COO]-	351.217711	204.8
[M+Na-2H]-	313.178526	175.4
[M]+	292.20331142	180.5
[M]-	292.20440858	180.5

Literature stripe

literature stripe

Patent stripe

patents stripe