CID 13499084

2-(4-bromo-1h-indol-3-yl)acetic acid

Structural Information

Molecular Formula

C₁₀H₈BrNO₂

SMILES

C1=CC2=C(C(=C1)Br)C(=CN2)CC(=O)O

InChI

InChI=1S/C10H8BrNO2/c11-7-2-1-3-8-10(7)6(5-12-8)4-9(13)14/h1-3,5,12H,4H2,(H,13,14)

InChIKey

AQIDQZFQDRENOY-UHFFFAOYSA-N

Compound name

2-(4-bromo-1H-indol-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 252.97385 Da
Monoisotopic Mass: 2.2
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]+	253.981126	147.1
[M+Na]+	275.963068	160.1
[M-H]-	251.966574	151.3
[M+NH4]+	271.007673	168.3
[M+K]+	291.937008	147.9
[M+H-H2O]+	235.971110	147.5
[M+HCOO]-	297.972051	166.4
[M+CH3COO]-	311.987701	185.6
[M+Na-2H]-	273.948516	153.6
[M]+	252.97330142	166.0
[M]-	252.97439858	166.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe