CID 4167775

Methyl 2-cyano-3-(3-fluorophenyl)prop-2-enoate

Structural Information

Molecular Formula

C₁₁H₈FNO₂

SMILES

COC(=O)C(=CC1=CC(=CC=C1)F)C#N

InChI

InChI=1S/C11H8FNO2/c1-15-11(14)9(7-13)5-8-3-2-4-10(12)6-8/h2-6H,1H3

InChIKey

XNBTUEPNFFWRHE-UHFFFAOYSA-N

Compound name

methyl 2-cyano-3-(3-fluorophenyl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 205.05391 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]+	206.06119	143.6
[M+Na]+	228.04313	153.3
[M-H]-	204.04663	145.6
[M+NH4]+	223.08773	160.6
[M+K]+	244.01707	150.1
[M+H-H2O]+	188.05117	130.4
[M+HCOO]-	250.05211	161.9
[M+CH3COO]-	264.06776	196.9
[M+Na-2H]-	226.02858	146.7
[M]+	205.05336	138.3
[M]-	205.05446	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe