CID 54438385

1628206-34-7

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₂

SMILES

CC1=NC=C(C=C1)NC(=O)OC2=CC=CC=C2

InChI

InChI=1S/C13H12N2O2/c1-10-7-8-11(9-14-10)15-13(16)17-12-5-3-2-4-6-12/h2-9H,1H3,(H,15,16)

InChIKey

WMINNUCCVABYCZ-UHFFFAOYSA-N

Compound name

phenyl N-(6-methylpyridin-3-yl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 99
Patents: 228.08987 Da
Monoisotopic Mass: 2.4
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]+	229.09715	149.6
[M+Na]+	251.07909	156.8
[M-H]-	227.08259	155.2
[M+NH4]+	246.12369	165.8
[M+K]+	267.05303	153.9
[M+H-H2O]+	211.08713	141.2
[M+HCOO]-	273.08807	173.8
[M+CH3COO]-	287.10372	190.4
[M+Na-2H]-	249.06454	156.9
[M]+	228.08932	149.9
[M]-	228.09042	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe