CID 560818

Benzyl 2-cyanoacetate

Structural Information

Molecular Formula

C₁₀H₉NO₂

SMILES

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

InChI

InChI=1S/C10H9NO2/c11-7-6-10(12)13-8-9-4-2-1-3-5-9/h1-5H,6,8H2

InChIKey

RCUIWQWWDLZNMS-UHFFFAOYSA-N

Compound name

benzyl 2-cyanoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 437
Patents: 175.06332 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]+	176.07060	138.0
[M+Na]+	198.05254	147.3
[M-H]-	174.05604	141.1
[M+NH4]+	193.09714	156.0
[M+K]+	214.02648	144.6
[M+H-H2O]+	158.06058	125.5
[M+HCOO]-	220.06152	158.3
[M+CH3COO]-	234.07717	191.4
[M+Na-2H]-	196.03799	143.9
[M]+	175.06277	134.4
[M]-	175.06387	134.4

Literature stripe

literature stripe

Patent stripe

patents stripe