CID 736021

Methyl 4-(cyanoacetyl)benzoate

Structural Information

Molecular Formula

C₁₁H₉NO₃

SMILES

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

InChI

InChI=1S/C11H9NO3/c1-15-11(14)9-4-2-8(3-5-9)10(13)6-7-12/h2-5H,6H2,1H3

InChIKey

CTZGTFNYYYZXTE-UHFFFAOYSA-N

Compound name

methyl 4-(2-cyanoacetyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 178
Patents: 203.05824 Da
Monoisotopic Mass: 1.8
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]+	204.06552	143.9
[M+Na]+	226.04746	155.0
[M+NH4]+	221.09206	147.5
[M+K]+	242.02140	146.9
[M-H]-	202.05096	137.4
[M+Na-2H]-	224.03291	146.9
[M]+	203.05769	142.6
[M]-	203.05879	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe