CID 3085391

5-acetylsalicylaldehyde

Structural Information

Molecular Formula

C₉H₈O₃

SMILES

CC(=O)C1=CC(=C(C=C1)O)C=O

InChI

InChI=1S/C9H8O3/c1-6(11)7-2-3-9(12)8(4-7)5-10/h2-5,12H,1H3

InChIKey

JBZKDSMJNITUIW-UHFFFAOYSA-N

Compound name

5-acetyl-2-hydroxybenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 164.04735 Da
Monoisotopic Mass: 1.3
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]+	165.054626	129.9
[M+Na]+	187.036568	139.0
[M-H]-	163.040074	133.0
[M+NH4]+	182.081173	150.2
[M+K]+	203.010508	137.1
[M+H-H2O]+	147.044610	124.9
[M+HCOO]-	209.045551	153.1
[M+CH3COO]-	223.061201	176.1
[M+Na-2H]-	185.022016	135.2
[M]+	164.04680142	131.0
[M]-	164.04789858	131.0

Literature stripe

literature stripe

Patent stripe

patents stripe