CID 24728847

Methyl 7-bromo-1h-indole-5-carboxylate

Structural Information

Molecular Formula

C₁₀H₈BrNO₂

SMILES

COC(=O)C1=CC(=C2C(=C1)C=CN2)Br

InChI

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

InChIKey

IVZPRTUZPQFXKG-UHFFFAOYSA-N

Compound name

methyl 7-bromo-1H-indole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 84
Patents: 252.97385 Da
Monoisotopic Mass: 2.6
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	146.5
[M+Na]+	275.96307	160.1
[M-H]-	251.96657	152.0
[M+NH4]+	271.00767	168.5
[M+K]+	291.93701	148.7
[M+H-H2O]+	235.97111	146.8
[M+HCOO]-	297.97205	167.2
[M+CH3COO]-	311.98770	187.4
[M+Na-2H]-	273.94852	153.5
[M]+	252.97330	167.1
[M]-	252.97440	167.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe