CID 18450038

54904-23-3

Structural Information

Molecular Formula

C₁₁H₁₀BrNO₂

SMILES

C1=CC2=C(C=C1Br)C(=CN2)CCC(=O)O

InChI

InChI=1S/C11H10BrNO2/c12-8-2-3-10-9(5-8)7(6-13-10)1-4-11(14)15/h2-3,5-6,13H,1,4H2,(H,14,15)

InChIKey

DRCUGRYTGTWNRN-UHFFFAOYSA-N

Compound name

3-(5-bromo-1H-indol-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 62
Patents: 266.9895 Da
Monoisotopic Mass: 2.4
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]+	267.996776	151.8
[M+Na]+	289.978718	164.4
[M-H]-	265.982224	155.8
[M+NH4]+	285.023323	172.4
[M+K]+	305.952658	151.9
[M+H-H2O]+	249.986760	152.0
[M+HCOO]-	311.987701	170.7
[M+CH3COO]-	326.003351	188.4
[M+Na-2H]-	287.964166	157.7
[M]+	266.98895142	171.0
[M]-	266.99004858	171.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe