CID 14836991

Schembl10460732

Structural Information

Molecular Formula

C₇H₅BrN₂O

SMILES

C1=CN(C(=O)C(=C1)Br)CC#N

InChI

InChI=1S/C7H5BrN2O/c8-6-2-1-4-10(5-3-9)7(6)11/h1-2,4H,5H2

InChIKey

CYSAMJJSIJDWTO-UHFFFAOYSA-N

Compound name

2-(3-bromo-2-oxo-1-pyridinyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 211.95853 Da
Monoisotopic Mass: 1.1
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	128.2
[M+Na]+	234.94775	143.0
[M-H]-	210.95125	131.9
[M+NH4]+	229.99235	147.3
[M+K]+	250.92169	131.9
[M+H-H2O]+	194.95579	121.2
[M+HCOO]-	256.95673	148.7
[M+CH3COO]-	270.97238	194.9
[M+Na-2H]-	232.93320	136.7
[M]+	211.95798	141.0
[M]-	211.95908	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe