CID 38970

5h-cyclohept(b)indole, 6,7,8,9,10-pentahydro-2-chloro-5-(2-pyrrolidinoethyl)-, oxalate

Structural Information

Molecular Formula

C₁₉H₂₅ClN₂

SMILES

C1CCC2=C(CC1)N(C3=C2C=C(C=C3)Cl)CCN4CCCC4

InChI

InChI=1S/C19H25ClN2/c20-15-8-9-19-17(14-15)16-6-2-1-3-7-18(16)22(19)13-12-21-10-4-5-11-21/h8-9,14H,1-7,10-13H2

InChIKey

PIYCPEWWOHCUKQ-UHFFFAOYSA-N

Compound name

2-chloro-5-(2-pyrrolidin-1-ylethyl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 316.17062 Da
Monoisotopic Mass: 4.9
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]+	317.177896	177.8
[M+Na]+	339.159838	185.3
[M-H]-	315.163344	183.9
[M+NH4]+	334.204443	195.2
[M+K]+	355.133778	180.4
[M+H-H2O]+	299.167880	169.1
[M+HCOO]-	361.168821	190.0
[M+CH3COO]-	375.184471	187.6
[M+Na-2H]-	337.145286	176.8
[M]+	316.17007142	174.5
[M]-	316.17116858	174.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.