CID 17571572

951626-33-8

Structural Information

Molecular Formula

C₁₀H₈BrNO₂

SMILES

C1=CC(=CC2=C1C=CN2CC(=O)O)Br

InChI

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

InChIKey

NOIOSYLYPIQYRT-UHFFFAOYSA-N

Compound name

2-(6-bromoindol-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 252.97385 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]+	253.981126	146.3
[M+Na]+	275.963068	159.8
[M-H]-	251.966574	151.8
[M+NH4]+	271.007673	168.2
[M+K]+	291.937008	148.4
[M+H-H2O]+	235.971110	146.6
[M+HCOO]-	297.972051	167.0
[M+CH3COO]-	311.987701	188.0
[M+Na-2H]-	273.948516	153.3
[M]+	252.97330142	166.9
[M]-	252.97439858	166.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe