CID 11401740

3,4-diacetoxystyrene

Structural Information

Molecular Formula

C₁₂H₁₂O₄

SMILES

CC(=O)OC1=C(C=C(C=C1)C=C)OC(=O)C

InChI

InChI=1S/C12H12O4/c1-4-10-5-6-11(15-8(2)13)12(7-10)16-9(3)14/h4-7H,1H2,2-3H3

InChIKey

BGDWDFVUSUCDHI-UHFFFAOYSA-N

Compound name

(2-acetyloxy-4-ethenylphenyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 114
Patents: 220.07356 Da
Monoisotopic Mass: 2.2
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]+	221.080836	144.8
[M+Na]+	243.062778	153.2
[M-H]-	219.066284	149.0
[M+NH4]+	238.107383	163.5
[M+K]+	259.036718	152.0
[M+H-H2O]+	203.070820	139.0
[M+HCOO]-	265.071761	168.0
[M+CH3COO]-	279.087411	188.6
[M+Na-2H]-	241.048226	147.9
[M]+	220.07301142	149.0
[M]-	220.07410858	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe