CID 74514

Naphthalene-1,2,4-triyl triacetate

Structural Information

Molecular Formula

C₁₆H₁₄O₆

SMILES

CC(=O)OC1=CC(=C(C2=CC=CC=C21)OC(=O)C)OC(=O)C

InChI

InChI=1S/C16H14O6/c1-9(17)20-14-8-15(21-10(2)18)16(22-11(3)19)13-7-5-4-6-12(13)14/h4-8H,1-3H3

InChIKey

QJECYGRWVGWSQT-UHFFFAOYSA-N

Compound name

(3,4-diacetyloxynaphthalen-1-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 302.07904 Da
Monoisotopic Mass: 2.4
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]+	303.086316	163.7
[M+Na]+	325.068258	171.8
[M-H]-	301.071764	168.7
[M+NH4]+	320.112863	179.9
[M+K]+	341.042198	171.1
[M+H-H2O]+	285.076300	156.9
[M+HCOO]-	347.077241	184.6
[M+CH3COO]-	361.092891	204.1
[M+Na-2H]-	323.053706	166.2
[M]+	302.07849142	170.5
[M]-	302.07958858	170.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe