CID 11961

Refchem:1089422

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

CCC(=O)OC(=O)C1=CC=CC=C1

InChI

InChI=1S/C10H10O3/c1-2-9(11)13-10(12)8-6-4-3-5-7-8/h3-7H,2H2,1H3

InChIKey

KZTMCBOPTQHICJ-UHFFFAOYSA-N

Compound name

propanoyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 945
Patents: 178.06299 Da
Monoisotopic Mass: 2.0
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]+	179.07027	136.2
[M+Na]+	201.05221	143.3
[M-H]-	177.05571	139.9
[M+NH4]+	196.09681	156.1
[M+K]+	217.02615	142.6
[M+H-H2O]+	161.06025	130.4
[M+HCOO]-	223.06119	159.6
[M+CH3COO]-	237.07684	179.0
[M+Na-2H]-	199.03766	141.5
[M]+	178.06244	138.0
[M]-	178.06354	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe