CID 59267763

1219741-52-2

Structural Information

Molecular Formula

C₁₁H₁₂BrN

SMILES

CC(C)C1=C2C(=C(C=C1)Br)C=CN2

InChI

InChI=1S/C11H12BrN/c1-7(2)8-3-4-10(12)9-5-6-13-11(8)9/h3-7,13H,1-2H3

InChIKey

NDLDXNCOVYZHHV-UHFFFAOYSA-N

Compound name

4-bromo-7-propan-2-yl-1H-indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 237.0153 Da
Monoisotopic Mass: 3.9
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]+	238.02258	146.9
[M+Na]+	260.00452	160.1
[M-H]-	236.00802	152.2
[M+NH4]+	255.04912	169.6
[M+K]+	275.97846	147.9
[M+H-H2O]+	220.01256	147.3
[M+HCOO]-	282.01350	166.8
[M+CH3COO]-	296.02915	162.1
[M+Na-2H]-	257.98997	153.3
[M]+	237.01475	165.9
[M]-	237.01585	165.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe