CID 11659730

Schembl6955651

Structural Information

Molecular Formula

C₁₄H₁₁BrN₂O₂

SMILES

CC1=C(C2=CC=CC=C2N1)C3=C(C(=O)N(C3=O)C)Br

InChI

InChI=1S/C14H11BrN2O2/c1-7-10(8-5-3-4-6-9(8)16-7)11-12(15)14(19)17(2)13(11)18/h3-6,16H,1-2H3

InChIKey

NVWMXMIXEUDPJJ-UHFFFAOYSA-N

Compound name

3-bromo-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 21
Patents: 318.0004 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]+	319.00768	164.6
[M+Na]+	340.98962	180.4
[M-H]-	316.99312	173.0
[M+NH4]+	336.03422	185.1
[M+K]+	356.96356	167.6
[M+H-H2O]+	300.99766	164.7
[M+HCOO]-	362.99860	184.7
[M+CH3COO]-	377.01425	179.7
[M+Na-2H]-	338.97507	166.6
[M]+	317.99985	185.5
[M]-	318.00095	185.5

Literature stripe

literature stripe

Patent stripe

patents stripe