CID 21986250

304876-06-0

Structural Information

Molecular Formula

C₁₂H₁₄BrNO

SMILES

CCC1(C2=C(C=CC(=C2)Br)NC1=O)CC

InChI

InChI=1S/C12H14BrNO/c1-3-12(4-2)9-7-8(13)5-6-10(9)14-11(12)15/h5-7H,3-4H2,1-2H3,(H,14,15)

InChIKey

QUXWTPUEQGPBEQ-UHFFFAOYSA-N

Compound name

5-bromo-3,3-diethyl-1H-indol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 76
Patents: 267.02588 Da
Monoisotopic Mass: 3.1
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]+	268.033156	153.0
[M+Na]+	290.015098	166.2
[M-H]-	266.018604	158.2
[M+NH4]+	285.059703	176.6
[M+K]+	305.989038	153.7
[M+H-H2O]+	250.023140	154.1
[M+HCOO]-	312.024081	171.3
[M+CH3COO]-	326.039731	192.1
[M+Na-2H]-	288.000546	158.9
[M]+	267.02533142	171.8
[M]-	267.02642858	171.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe