CID 2244

Aspirin

Structural Information

Molecular Formula

C₉H₈O₄

SMILES

CC(=O)OC1=CC=CC=C1C(=O)O

InChI

InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)

InChIKey

BSYNRYMUTXBXSQ-UHFFFAOYSA-N

Compound name

2-acetyloxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 63621
References: 117823
Patents: 180.04225 Da
Monoisotopic Mass: 1.2
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]+	181.049526	134.0
[M+Na]+	203.031468	141.9
[M-H]-	179.034974	136.8
[M+NH4]+	198.076073	153.3
[M+K]+	219.005408	141.0
[M+H-H2O]+	163.039510	128.6
[M+HCOO]-	225.040451	156.4
[M+CH3COO]-	239.056101	177.3
[M+Na-2H]-	201.016916	138.7
[M]+	180.04170142	135.5
[M]-	180.04279858	135.5

Literature stripe

literature stripe

Patent stripe

patents stripe