CID 70700590

1173721-45-3

Structural Information

Molecular Formula

C₈H₅BrN₂O₂

SMILES

CN1C2=C(C=C(C=N2)Br)C(=O)C1=O

InChI

InChI=1S/C8H5BrN2O2/c1-11-7-5(6(12)8(11)13)2-4(9)3-10-7/h2-3H,1H3

InChIKey

AJQKBOXVCYDTSS-UHFFFAOYSA-N

Compound name

5-bromo-1-methylpyrrolo[2,3-b]pyridine-2,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 239.95345 Da
Monoisotopic Mass: 0.9
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]+	240.960726	139.6
[M+Na]+	262.942668	154.8
[M-H]-	238.946174	145.3
[M+NH4]+	257.987273	161.8
[M+K]+	278.916608	143.9
[M+H-H2O]+	222.950710	139.8
[M+HCOO]-	284.951651	159.6
[M+CH3COO]-	298.967301	188.5
[M+Na-2H]-	260.928116	146.2
[M]+	239.95290142	159.8
[M]-	239.95399858	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe