CID 4022

Mcn-a-343

Structural Information

Molecular Formula

C₁₄H₁₈ClN₂O₂

SMILES

C[N+](C)(C)CC#CCOC(=O)NC1=CC(=CC=C1)Cl

InChI

InChI=1S/C14H17ClN2O2/c1-17(2,3)9-4-5-10-19-14(18)16-13-8-6-7-12(15)11-13/h6-8,11H,9-10H2,1-3H3/p+1

InChIKey

DDKOMKXCUXCQBS-UHFFFAOYSA-O

Compound name

4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 323
References: 626
Patents: 281.10568 Da
Monoisotopic Mass: 2.7
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]+	282.11296	162.0
[M+Na]+	304.09490	174.5
[M+NH4]+	299.13950	166.9
[M+K]+	320.06884	165.5
[M-H]-	280.09840	157.7
[M+Na-2H]-	302.08035	165.8
[M]+	281.10513	162.3
[M]-	281.10623	162.3

Literature stripe

literature stripe

Patent stripe

patents stripe