CID 70344

943-49-7

Structural Information

Molecular Formula

C₉H₈N₂O₂

SMILES

CNC(=O)OC1=CC=CC(=C1)C#N

InChI

InChI=1S/C9H8N2O2/c1-11-9(12)13-8-4-2-3-7(5-8)6-10/h2-5H,1H3,(H,11,12)

InChIKey

FRCGNBAZNFWJFA-UHFFFAOYSA-N

Compound name

(3-cyanophenyl) N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 176.05858 Da
Monoisotopic Mass: 1.0
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]+	177.065856	138.7
[M+Na]+	199.047798	148.2
[M-H]-	175.051304	142.1
[M+NH4]+	194.092403	156.6
[M+K]+	215.021738	146.2
[M+H-H2O]+	159.055840	126.2
[M+HCOO]-	221.056781	160.1
[M+CH3COO]-	235.072431	193.5
[M+Na-2H]-	197.033246	144.5
[M]+	176.05803142	134.3
[M]-	176.05912858	134.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.