CID 2801011

Methyl 3-cyano-4-methoxybenzoate

Structural Information

Molecular Formula

C₁₀H₉NO₃

SMILES

COC1=C(C=C(C=C1)C(=O)OC)C#N

InChI

InChI=1S/C10H9NO3/c1-13-9-4-3-7(10(12)14-2)5-8(9)6-11/h3-5H,1-2H3

InChIKey

RYJSFYBJYKFNCF-UHFFFAOYSA-N

Compound name

methyl 3-cyano-4-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 203
Patents: 191.05824 Da
Monoisotopic Mass: 1.5
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]+	192.06552	139.0
[M+Na]+	214.04746	151.0
[M+NH4]+	209.09206	143.2
[M+K]+	230.02140	142.6
[M-H]-	190.05096	133.0
[M+Na-2H]-	212.03291	142.6
[M]+	191.05769	138.1
[M]-	191.05879	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe