CID 54593899

5-bromo-3,3-diethyl-2,3-dihydro-1h-indole hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₆BrN

SMILES

CCC1(CNC2=C1C=C(C=C2)Br)CC

InChI

InChI=1S/C12H16BrN/c1-3-12(4-2)8-14-11-6-5-9(13)7-10(11)12/h5-7,14H,3-4,8H2,1-2H3

InChIKey

RXBBBHXRRJUSOV-UHFFFAOYSA-N

Compound name

5-bromo-3,3-diethyl-1,2-dihydroindole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 253.04662 Da
Monoisotopic Mass: 4.2
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]+	254.053896	152.5
[M+Na]+	276.035838	164.6
[M-H]-	252.039344	157.3
[M+NH4]+	271.080443	176.5
[M+K]+	292.009778	152.2
[M+H-H2O]+	236.043880	153.4
[M+HCOO]-	298.044821	170.4
[M+CH3COO]-	312.060471	189.9
[M+Na-2H]-	274.021286	158.7
[M]+	253.04607142	170.1
[M]-	253.04716858	170.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe