CID 121000618

18873-96-6

Structural Information

Molecular Formula

C₁₂H₁₂BrNO₂

SMILES

CCOC(=O)C1=CC2=C(N1)C=C(C=C2C)Br

InChI

InChI=1S/C12H12BrNO2/c1-3-16-12(15)11-6-9-7(2)4-8(13)5-10(9)14-11/h4-6,14H,3H2,1-2H3

InChIKey

VBAJACDRVUGYSN-UHFFFAOYSA-N

Compound name

ethyl 6-bromo-4-methyl-1H-indole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 281.00513 Da
Monoisotopic Mass: 3.7
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]+	282.012406	155.4
[M+Na]+	303.994348	169.0
[M-H]-	279.997854	161.0
[M+NH4]+	299.038953	176.6
[M+K]+	319.968288	157.1
[M+H-H2O]+	264.002390	155.5
[M+HCOO]-	326.003331	175.5
[M+CH3COO]-	340.018981	194.1
[M+Na-2H]-	301.979796	160.7
[M]+	281.00458142	177.0
[M]-	281.00567858	177.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe