CID 16793896

2-(3-bromo-2-methyl-1h-indol-1-yl)acetic acid

Structural Information

Molecular Formula

C₁₁H₁₀BrNO₂

SMILES

CC1=C(C2=CC=CC=C2N1CC(=O)O)Br

InChI

InChI=1S/C11H10BrNO2/c1-7-11(12)8-4-2-3-5-9(8)13(7)6-10(14)15/h2-5H,6H2,1H3,(H,14,15)

InChIKey

JNJPGTYCGBTATE-UHFFFAOYSA-N

Compound name

2-(3-bromo-2-methylindol-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 266.9895 Da
Monoisotopic Mass: 2.8
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]+	267.996776	150.5
[M+Na]+	289.978718	164.4
[M-H]-	265.982224	156.2
[M+NH4]+	285.023323	172.1
[M+K]+	305.952658	152.8
[M+H-H2O]+	249.986760	150.8
[M+HCOO]-	311.987701	170.8
[M+CH3COO]-	326.003351	191.9
[M+Na-2H]-	287.964166	156.3
[M]+	266.98895142	171.8
[M]-	266.99004858	171.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe