CID 9796142

131266-10-9

Structural Information

Molecular Formula

C₁₆H₂₂O₅

SMILES

CC(=O)OCC(CCOCC1=CC=CC=C1)COC(=O)C

InChI

InChI=1S/C16H22O5/c1-13(17)20-11-16(12-21-14(2)18)8-9-19-10-15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3

InChIKey

BLAYUKYLAGRIMQ-UHFFFAOYSA-N

Compound name

[2-(acetyloxymethyl)-4-phenylmethoxybutyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 294.14673 Da
Monoisotopic Mass: 2.0
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]+	295.154006	170.3
[M+Na]+	317.135948	174.3
[M-H]-	293.139454	172.8
[M+NH4]+	312.180553	185.2
[M+K]+	333.109888	173.7
[M+H-H2O]+	277.143990	162.8
[M+HCOO]-	339.144931	191.1
[M+CH3COO]-	353.160581	201.9
[M+Na-2H]-	315.121396	171.1
[M]+	294.14618142	176.5
[M]-	294.14727858	176.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe