CID 11084437

Ethyl 3-formylbenzoate

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

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

InChI

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

InChIKey

XZYGRRSTJVFZLS-UHFFFAOYSA-N

Compound name

ethyl 3-formylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 94
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	134.9
[M+Na]+	201.05221	143.2
[M-H]-	177.05571	138.9
[M+NH4]+	196.09681	155.2
[M+K]+	217.02615	142.0
[M+H-H2O]+	161.06025	129.2
[M+HCOO]-	223.06119	159.4
[M+CH3COO]-	237.07684	179.9
[M+Na-2H]-	199.03766	140.8
[M]+	178.06244	137.9
[M]-	178.06354	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe