CID 3018359

72716-92-8

Structural Information

Molecular Formula

C₁₂H₁₅NO₃

SMILES

CCOC(=O)C(CC1=CN=C(C=C1)C)C=O

InChI

InChI=1S/C12H15NO3/c1-3-16-12(15)11(8-14)6-10-5-4-9(2)13-7-10/h4-5,7-8,11H,3,6H2,1-2H3

InChIKey

IIOWETJNAPDAGC-UHFFFAOYSA-N

Compound name

ethyl 2-formyl-3-(6-methyl-3-pyridinyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 74
Patents: 221.1052 Da
Monoisotopic Mass: 1.4
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]+	222.112476	148.8
[M+Na]+	244.094418	155.9
[M-H]-	220.097924	151.0
[M+NH4]+	239.139023	165.9
[M+K]+	260.068358	154.5
[M+H-H2O]+	204.102460	141.8
[M+HCOO]-	266.103401	170.2
[M+CH3COO]-	280.119051	189.5
[M+Na-2H]-	242.079866	152.4
[M]+	221.10465142	152.4
[M]-	221.10574858	152.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe