CID 59568581

1254319-55-5

Structural Information

Molecular Formula

C₈H₇BrN₂O

SMILES

CN1CC2=C(C1=O)N=CC(=C2)Br

InChI

InChI=1S/C8H7BrN2O/c1-11-4-5-2-6(9)3-10-7(5)8(11)12/h2-3H,4H2,1H3

InChIKey

BIAJIZVBOQVDTC-UHFFFAOYSA-N

Compound name

3-bromo-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 225.97418 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]+	226.98146	143.4
[M+Na]+	248.96340	147.1
[M+NH4]+	244.00800	148.3
[M+K]+	264.93734	148.3
[M-H]-	224.96690	143.0
[M+Na-2H]-	246.94885	145.3
[M]+	225.97363	142.5
[M]-	225.97473	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe