CID 4134

Methylbenactyzium

Structural Information

Molecular Formula

C₂₁H₂₈NO₃

SMILES

CC[N+](C)(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O

InChI

InChI=1S/C21H28NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,24H,4-5,16-17H2,1-3H3/q+1

InChIKey

HDAMOICMOAXFLJ-UHFFFAOYSA-N

Compound name

diethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-methylazanium

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 546
Patents: 342.2069 Da
Monoisotopic Mass: 3.4
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]+	343.21418	184.4
[M+Na]+	365.19612	187.4
[M-H]-	341.19962	190.2
[M+NH4]+	360.24072	196.8
[M+K]+	381.17006	178.7
[M+H-H2O]+	325.20416	178.9
[M+HCOO]-	387.20510	203.4
[M+CH3COO]-	401.22075	207.1
[M+Na-2H]-	363.18157	192.1
[M]+	342.20635	185.2
[M]-	342.20745	185.2

Literature stripe

literature stripe

Patent stripe

patents stripe