CID 123519

50262-48-1

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

CCC(=O)OC1=CC=C(C=C1)C=O

InChI

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

InChIKey

NKXPJXVTMWLHBC-UHFFFAOYSA-N

Compound name

(4-formylphenyl) propanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 67
Patents: 178.06299 Da
Monoisotopic Mass: 1.6
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