CID 848548

Methyl 4-(cyanomethyl)benzoate

Structural Information

Molecular Formula

C₁₀H₉NO₂

SMILES

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

InChI

InChI=1S/C10H9NO2/c1-13-10(12)9-4-2-8(3-5-9)6-7-11/h2-5H,6H2,1H3

InChIKey

XRZGMNGGCZTNGE-UHFFFAOYSA-N

Compound name

methyl 4-(cyanomethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 428
Patents: 175.06332 Da
Monoisotopic Mass: 2.0
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]+	176.07060	137.7
[M+Na]+	198.05254	149.7
[M+NH4]+	193.09714	142.3
[M+K]+	214.02648	140.7
[M-H]-	174.05604	132.1
[M+Na-2H]-	196.03799	141.7
[M]+	175.06277	136.9
[M]-	175.06387	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe