CID 66960358

1241953-58-1

Structural Information

Molecular Formula

C₄H₃BrN₂O

SMILES

C1C(ON=C1Br)C#N

InChI

InChI=1S/C4H3BrN2O/c5-4-1-3(2-6)8-7-4/h3H,1H2

InChIKey

OGAVYSBGTQNEPW-UHFFFAOYSA-N

Compound name

3-bromo-4,5-dihydro-1,2-oxazole-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 173.94289 Da
Monoisotopic Mass: 0.7
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]+	174.95017	119.8
[M+Na]+	196.93211	134.1
[M-H]-	172.93561	123.7
[M+NH4]+	191.97671	140.4
[M+K]+	212.90605	125.3
[M+H-H2O]+	156.94015	112.8
[M+HCOO]-	218.94109	139.7
[M+CH3COO]-	232.95674	187.4
[M+Na-2H]-	194.91756	128.4
[M]+	173.94234	131.9
[M]-	173.94344	131.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe