CID 20446874

1368462-49-0

Structural Information

Molecular Formula

C₁₀H₁₂ClN

SMILES

CC1(CNC2=C1C=CC(=C2)Cl)C

InChI

InChI=1S/C10H12ClN/c1-10(2)6-12-9-5-7(11)3-4-8(9)10/h3-5,12H,6H2,1-2H3

InChIKey

PGGRMKBMBZUJIS-UHFFFAOYSA-N

Compound name

6-chloro-3,3-dimethyl-1,2-dihydroindole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 181.06583 Da
Monoisotopic Mass: 3.4
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]+	182.07311	137.3
[M+Na]+	204.05505	148.0
[M-H]-	180.05855	139.5
[M+NH4]+	199.09965	161.5
[M+K]+	220.02899	142.5
[M+H-H2O]+	164.06309	132.8
[M+HCOO]-	226.06403	153.4
[M+CH3COO]-	240.07968	151.0
[M+Na-2H]-	202.04050	143.2
[M]+	181.06528	137.2
[M]-	181.06638	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe