CID 84026873

1262630-80-7

Structural Information

Molecular Formula

C₇H₅BrN₂O

SMILES

C1=CN2C(=CC=C2Br)C(=O)N1

InChI

InChI=1S/C7H5BrN2O/c8-6-2-1-5-7(11)9-3-4-10(5)6/h1-4H,(H,9,11)

InChIKey

CJZLWXFTZXECJV-UHFFFAOYSA-N

Compound name

6-bromo-2H-pyrrolo[1,2-a]pyrazin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 211.95853 Da
Monoisotopic Mass: 1.2
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]+	212.96581	132.2
[M+Na]+	234.94775	147.5
[M-H]-	210.95125	136.8
[M+NH4]+	229.99235	154.6
[M+K]+	250.92169	135.7
[M+H-H2O]+	194.95579	132.5
[M+HCOO]-	256.95673	153.5
[M+CH3COO]-	270.97238	148.5
[M+Na-2H]-	232.93320	142.0
[M]+	211.95798	151.7
[M]-	211.95908	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe