CID 3045227

Ro60-0175

Structural Information

Molecular Formula

C₁₁H₁₂ClFN₂

SMILES

C[C@@H](CN1C=CC2=CC(=C(C=C21)Cl)F)N

InChI

InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1

InChIKey

XJJZQXUGLLXTHO-ZETCQYMHSA-N

Compound name

(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-amine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 97
References: 50
Patents: 226.0673 Da
Monoisotopic Mass: 2.2
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]+	227.07458	144.4
[M+Na]+	249.05652	157.6
[M+NH4]+	244.10112	153.2
[M+K]+	265.03046	152.1
[M-H]-	225.06002	145.8
[M+Na-2H]-	247.04197	150.3
[M]+	226.06675	146.9
[M]-	226.06785	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe