CID 12851

3-(2-aminobutyl)-4-chloroindole

Structural Information

Molecular Formula

C₁₂H₁₅ClN₂

SMILES

CCC(CC1=CNC2=C1C(=CC=C2)Cl)N

InChI

InChI=1S/C12H15ClN2/c1-2-9(14)6-8-7-15-11-5-3-4-10(13)12(8)11/h3-5,7,9,15H,2,6,14H2,1H3

InChIKey

YAYYLLZJMZNDFN-UHFFFAOYSA-N

Compound name

1-(4-chloro-1H-indol-3-yl)butan-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 222.09238 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]+	223.09966	149.5
[M+Na]+	245.08160	159.2
[M-H]-	221.08510	151.2
[M+NH4]+	240.12620	169.6
[M+K]+	261.05554	152.8
[M+H-H2O]+	205.08964	143.9
[M+HCOO]-	267.09058	167.2
[M+CH3COO]-	281.10623	188.6
[M+Na-2H]-	243.06705	153.4
[M]+	222.09183	150.6
[M]-	222.09293	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe