CID 244143

Benzyl cyanomethylcarbamate

Structural Information

Molecular Formula

C₁₀H₁₀N₂O₂

SMILES

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

InChI

InChI=1S/C10H10N2O2/c11-6-7-12-10(13)14-8-9-4-2-1-3-5-9/h1-5H,7-8H2,(H,12,13)

InChIKey

DVUXKEFDAGQPQU-UHFFFAOYSA-N

Compound name

benzyl N-(cyanomethyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 161
Patents: 190.07423 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]+	191.081506	143.0
[M+Na]+	213.063448	151.3
[M-H]-	189.066954	145.8
[M+NH4]+	208.108053	160.0
[M+K]+	229.037388	148.9
[M+H-H2O]+	173.071490	129.9
[M+HCOO]-	235.072431	164.0
[M+CH3COO]-	249.088081	195.2
[M+Na-2H]-	211.048896	148.9
[M]+	190.07368142	138.5
[M]-	190.07477858	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe