CID 3041830

Brn 1512576

Structural Information

Molecular Formula

C₁₉H₂₁ClN₂O₅

SMILES

CC(C)(C(=O)OCC1=NC(=CC=C1)COC(=O)NC)OC2=CC=C(C=C2)Cl

InChI

InChI=1S/C19H21ClN2O5/c1-19(2,27-16-9-7-13(20)8-10-16)17(23)25-11-14-5-4-6-15(22-14)12-26-18(24)21-3/h4-10H,11-12H2,1-3H3,(H,21,24)

InChIKey

NQOQDAGXOLQDGW-UHFFFAOYSA-N

Compound name

[6-(methylcarbamoyloxymethyl)-2-pyridinyl]methyl 2-(4-chlorophenoxy)-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 392.1139 Da
Monoisotopic Mass: 3.0
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]+	393.121176	189.6
[M+Na]+	415.103118	195.7
[M-H]-	391.106624	194.8
[M+NH4]+	410.147723	200.0
[M+K]+	431.077058	192.4
[M+H-H2O]+	375.111160	181.0
[M+HCOO]-	437.112101	205.4
[M+CH3COO]-	451.127751	219.3
[M+Na-2H]-	413.088566	192.7
[M]+	392.11335142	197.1
[M]-	392.11444858	197.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe