CID 13667

Salicylonitrile methylcarbamate

Structural Information

Molecular Formula

C₉H₈N₂O₂

SMILES

CNC(=O)OC1=CC=CC=C1C#N

InChI

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

InChIKey

YKOXTDUYQAHYNG-UHFFFAOYSA-N

Compound name

(2-cyanophenyl) N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 176.05858 Da
Monoisotopic Mass: 0.9
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]+	177.06586	139.5
[M+Na]+	199.04780	150.5
[M+NH4]+	194.09240	143.8
[M+K]+	215.02174	141.9
[M-H]-	175.05130	134.1
[M+Na-2H]-	197.03325	143.3
[M]+	176.05803	138.5
[M]-	176.05913	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe