CID 366032

Nsc634207

Structural Information

Molecular Formula

C₁₈H₁₈ClNO₃

SMILES

CC1=C(C2CC1C3C2C(=O)N(C3=O)C4=CC=CC=C4)OCCCl

InChI

InChI=1S/C18H18ClNO3/c1-10-12-9-13(16(10)23-8-7-19)15-14(12)17(21)20(18(15)22)11-5-3-2-4-6-11/h2-6,12-15H,7-9H2,1H3

InChIKey

BLFVCKKIRJIYPP-UHFFFAOYSA-N

Compound name

8-(2-chloroethoxy)-9-methyl-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 331.09753 Da
Monoisotopic Mass: 1.8
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]+	332.104806	181.1
[M+Na]+	354.086748	191.8
[M-H]-	330.090254	187.8
[M+NH4]+	349.131353	203.0
[M+K]+	370.060688	185.6
[M+H-H2O]+	314.094790	176.5
[M+HCOO]-	376.095731	196.3
[M+CH3COO]-	390.111381	193.0
[M+Na-2H]-	352.072196	177.8
[M]+	331.09698142	186.8
[M]-	331.09807858	186.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.