CID 45050980

Methyl 2-cyano-3-(3-fluoro-4-pyridinyl)-2-propenoate

Structural Information

Molecular Formula

C₁₀H₇FN₂O₂

SMILES

COC(=O)/C(=C/C1=C(C=NC=C1)F)/C#N

InChI

InChI=1S/C10H7FN2O2/c1-15-10(14)8(5-12)4-7-2-3-13-6-9(7)11/h2-4,6H,1H3/b8-4+

InChIKey

DLMSOYGLBVLYQH-XBXARRHUSA-N

Compound name

methyl (E)-2-cyano-3-(3-fluoro-4-pyridinyl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 206.04915 Da
Monoisotopic Mass: 1.2
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]+	207.056426	141.3
[M+Na]+	229.038368	150.9
[M-H]-	205.041874	141.8
[M+NH4]+	224.082973	156.9
[M+K]+	245.012308	148.3
[M+H-H2O]+	189.046410	127.1
[M+HCOO]-	251.047351	158.6
[M+CH3COO]-	265.063001	196.5
[M+Na-2H]-	227.023816	145.0
[M]+	206.04860142	136.1
[M]-	206.04969858	136.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe