CID 4077745

77502-18-2

Structural Information

Molecular Formula

C₁₆H₁₆O₄

SMILES

CC1=C(C2=CC=CC=C2C(=C1C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C16H16O4/c1-9-10(2)16(20-12(4)18)14-8-6-5-7-13(14)15(9)19-11(3)17/h5-8H,1-4H3

InChIKey

VSRIGQPGMBVZBS-UHFFFAOYSA-N

Compound name

(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 272.10486 Da
Monoisotopic Mass: 3.4
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]+	273.11214	158.9
[M+Na]+	295.09408	168.3
[M-H]-	271.09758	164.3
[M+NH4]+	290.13868	177.0
[M+K]+	311.06802	166.3
[M+H-H2O]+	255.10212	152.6
[M+HCOO]-	317.10306	180.2
[M+CH3COO]-	331.11871	201.6
[M+Na-2H]-	293.07953	161.7
[M]+	272.10431	164.7
[M]-	272.10541	164.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe