CID 3713565

83883-26-5

Structural Information

Molecular Formula

C₁₆H₂₀O₅

SMILES

C=CC(=O)OCCCCCCOC1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C16H20O5/c1-2-15(17)21-12-6-4-3-5-11-20-14-9-7-13(8-10-14)16(18)19/h2,7-10H,1,3-6,11-12H2,(H,18,19)

InChIKey

FLPSQLAEXYKMGQ-UHFFFAOYSA-N

Compound name

4-(6-prop-2-enoyloxyhexoxy)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1140
Patents: 292.13107 Da
Monoisotopic Mass: 4.2
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]+	293.13835	168.0
[M+Na]+	315.12029	173.0
[M-H]-	291.12379	169.4
[M+NH4]+	310.16489	182.4
[M+K]+	331.09423	170.4
[M+H-H2O]+	275.12833	160.9
[M+HCOO]-	337.12927	188.4
[M+CH3COO]-	351.14492	199.6
[M+Na-2H]-	313.10574	169.0
[M]+	292.13052	172.7
[M]-	292.13162	172.7

Literature stripe

literature stripe

Patent stripe

patents stripe