CID 68749

Guacetisal

Structural Information

Molecular Formula

C₁₆H₁₄O₅

SMILES

CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=CC=C2OC

InChI

InChI=1S/C16H14O5/c1-11(17)20-13-8-4-3-7-12(13)16(18)21-15-10-6-5-9-14(15)19-2/h3-10H,1-2H3

InChIKey

HSJFYRYGGKLQBT-UHFFFAOYSA-N

Compound name

(2-methoxyphenyl) 2-acetyloxybenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 31
References: 428
Patents: 286.08414 Da
Monoisotopic Mass: 2.9
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]+	287.091416	162.4
[M+Na]+	309.073358	169.7
[M-H]-	285.076864	169.4
[M+NH4]+	304.117963	177.8
[M+K]+	325.047298	168.3
[M+H-H2O]+	269.081400	154.4
[M+HCOO]-	331.082341	185.6
[M+CH3COO]-	345.097991	199.4
[M+Na-2H]-	307.058806	165.7
[M]+	286.08359142	167.3
[M]-	286.08468858	167.3

Literature stripe

literature stripe

Patent stripe

patents stripe