CID 561774

Benzyl 2-isocyanoacetate

Structural Information

Molecular Formula

C₁₀H₉NO₂

SMILES

[C-]#[N+]CC(=O)OCC1=CC=CC=C1

InChI

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

InChIKey

KEIDMGYNZDOOBR-UHFFFAOYSA-N

Compound name

benzyl 2-isocyanoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 126
Patents: 175.06332 Da
Monoisotopic Mass: 1.9
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]+	176.070596	143.7
[M+Na]+	198.052538	152.4
[M-H]-	174.056044	145.4
[M+NH4]+	193.097143	160.8
[M+K]+	214.026478	144.7
[M+H-H2O]+	158.060580	135.8
[M+HCOO]-	220.061521	163.0
[M+CH3COO]-	234.077171	182.6
[M+Na-2H]-	196.037986	150.0
[M]+	175.06277142	136.7
[M]-	175.06386858	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe