CID 2822028

Maybridge4_002521

Structural Information

Molecular Formula

C₁₉H₁₄N₂O₂S

SMILES

C1=CC=C(C=C1)NC(=O)OCC#CC2=CC=C(S2)C3=CC=CC=N3

InChI

InChI=1S/C19H14N2O2S/c22-19(21-15-7-2-1-3-8-15)23-14-6-9-16-11-12-18(24-16)17-10-4-5-13-20-17/h1-5,7-8,10-13H,14H2,(H,21,22)

InChIKey

VZIWVCIUVCZSCU-UHFFFAOYSA-N

Compound name

3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynyl N-phenylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 334.0776 Da
Monoisotopic Mass: 3.7
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]+	335.084876	187.8
[M+Na]+	357.066818	197.6
[M-H]-	333.070324	193.3
[M+NH4]+	352.111423	199.9
[M+K]+	373.040758	189.4
[M+H-H2O]+	317.074860	172.7
[M+HCOO]-	379.075801	201.1
[M+CH3COO]-	393.091451	196.2
[M+Na-2H]-	355.052266	187.1
[M]+	334.07705142	183.8
[M]-	334.07814858	183.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.