CID 84142

13993-31-2

Structural Information

Molecular Formula

C₁₂H₁₂BrNO₂

SMILES

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

InChI

InChI=1S/C12H12BrNO2/c13-9-4-5-11-10(6-9)8(7-14-11)2-1-3-12(15)16/h4-7,14H,1-3H2,(H,15,16)

InChIKey

JXXIGLYAOIPPCH-UHFFFAOYSA-N

Compound name

4-(5-bromo-1H-indol-3-yl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 281.00513 Da
Monoisotopic Mass: 3.0
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]+	282.012406	156.4
[M+Na]+	303.994348	168.6
[M-H]-	279.997854	160.2
[M+NH4]+	299.038953	176.5
[M+K]+	319.968288	155.9
[M+H-H2O]+	264.002390	156.5
[M+HCOO]-	326.003331	175.0
[M+CH3COO]-	340.018981	191.2
[M+Na-2H]-	301.979796	161.8
[M]+	281.00458142	175.9
[M]-	281.00567858	175.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe