CID 17886833

4-bromo-1-methyl-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula

C₁₀H₈BrNO₂

SMILES

CN1C2=C(C=C1C(=O)O)C(=CC=C2)Br

InChI

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

InChIKey

DEBMMRJSRWYGGA-UHFFFAOYSA-N

Compound name

4-bromo-1-methylindole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 252.97385 Da
Monoisotopic Mass: 2.7
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	145.7
[M+Na]+	275.963068	160.1
[M-H]-	251.966574	151.6
[M+NH4]+	271.007673	167.9
[M+K]+	291.937008	148.7
[M+H-H2O]+	235.971110	146.2
[M+HCOO]-	297.972051	166.4
[M+CH3COO]-	311.987701	189.1
[M+Na-2H]-	273.948516	152.1
[M]+	252.97330142	166.8
[M]-	252.97439858	166.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe