CID 53429640

1186663-45-5

Structural Information

Molecular Formula

C₁₁H₁₀BrNO₂

SMILES

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

InChI

InChI=1S/C11H10BrNO2/c1-13-6-9(12)8-4-3-7(5-10(8)13)11(14)15-2/h3-6H,1-2H3

InChIKey

BNUJUFJNYWGDTC-UHFFFAOYSA-N

Compound name

methyl 3-bromo-1-methylindole-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 266.9895 Da
Monoisotopic Mass: 2.5
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]+	267.99678	150.9
[M+Na]+	289.97872	155.1
[M+NH4]+	285.02332	155.5
[M+K]+	305.95266	156.4
[M-H]-	265.98222	150.9
[M+Na-2H]-	287.96417	153.4
[M]+	266.98895	150.3
[M]-	266.99005	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe