CID 16217949

Methyl 4-(6-formylpyridin-2-yl)benzoate

Structural Information

Molecular Formula

C₁₄H₁₁NO₃

SMILES

COC(=O)C1=CC=C(C=C1)C2=CC=CC(=N2)C=O

InChI

InChI=1S/C14H11NO3/c1-18-14(17)11-7-5-10(6-8-11)13-4-2-3-12(9-16)15-13/h2-9H,1H3

InChIKey

SCXISFHBTLKUGI-UHFFFAOYSA-N

Compound name

methyl 4-(6-formyl-2-pyridinyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 241.0739 Da
Monoisotopic Mass: 2.2
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]+	242.081176	151.5
[M+Na]+	264.063118	160.2
[M-H]-	240.066624	157.4
[M+NH4]+	259.107723	167.6
[M+K]+	280.037058	157.2
[M+H-H2O]+	224.071160	143.3
[M+HCOO]-	286.072101	174.7
[M+CH3COO]-	300.087751	191.6
[M+Na-2H]-	262.048566	157.1
[M]+	241.07335142	154.1
[M]-	241.07444858	154.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe