CID 11032413

400071-95-6

Structural Information

Molecular Formula

C₁₀H₈BrNO₂

SMILES

CN1C=C(C2=C1C=CC(=C2)Br)C(=O)O

InChI

InChI=1S/C10H8BrNO2/c1-12-5-8(10(13)14)7-4-6(11)2-3-9(7)12/h2-5H,1H3,(H,13,14)

InChIKey

WQZLFFJMRKTCMU-UHFFFAOYSA-N

Compound name

5-bromo-1-methylindole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
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]+	253.98113	145.7
[M+Na]+	275.96307	160.1
[M-H]-	251.96657	151.6
[M+NH4]+	271.00767	167.9
[M+K]+	291.93701	148.7
[M+H-H2O]+	235.97111	146.2
[M+HCOO]-	297.97205	166.4
[M+CH3COO]-	311.98770	189.1
[M+Na-2H]-	273.94852	152.1
[M]+	252.97330	166.8
[M]-	252.97440	166.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe