CID 80498

Ethyl 4-formylbenzoate

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

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

InChI

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

InChIKey

BHYVHYPBRYOMGC-UHFFFAOYSA-N

Compound name

ethyl 4-formylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 446
Patents: 178.06299 Da
Monoisotopic Mass: 2.3
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]+	179.070266	134.9
[M+Na]+	201.052208	143.2
[M-H]-	177.055714	138.9
[M+NH4]+	196.096813	155.2
[M+K]+	217.026148	142.0
[M+H-H2O]+	161.060250	129.2
[M+HCOO]-	223.061191	159.4
[M+CH3COO]-	237.076841	179.9
[M+Na-2H]-	199.037656	140.8
[M]+	178.06244142	137.9
[M]-	178.06353858	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe