CID 4097

Methantheline

Structural Information

Molecular Formula

C₂₁H₂₆NO₃

SMILES

CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13

InChI

InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1

InChIKey

GZHFODJQISUKAY-UHFFFAOYSA-N

Compound name

diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 375
References: 8287
Patents: 340.19125 Da
Monoisotopic Mass: 3.3
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]+	341.198526	182.6
[M+Na]+	363.180468	187.8
[M-H]-	339.183974	189.1
[M+NH4]+	358.225073	197.0
[M+K]+	379.154408	180.0
[M+H-H2O]+	323.188510	177.1
[M+HCOO]-	385.189451	200.4
[M+CH3COO]-	399.205101	211.6
[M+Na-2H]-	361.165916	191.9
[M]+	340.19070142	185.7
[M]-	340.19179858	185.7

Literature stripe

literature stripe

Patent stripe

patents stripe