CID 177798060

Mfcd16989276

Structural Information

Molecular Formula

C₅H₃BrN₂O

SMILES

CC1=C(N=C(O1)Br)C#N

InChI

InChI=1S/C5H3BrN2O/c1-3-4(2-7)8-5(6)9-3/h1H3

InChIKey

LTVOJRILJFXPSX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 185.94289 Da
Monoisotopic Mass: 1.8
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]+	186.95017	122.4
[M+Na]+	208.93211	137.9
[M-H]-	184.93561	126.7
[M+NH4]+	203.97671	142.9
[M+K]+	224.90605	128.8
[M+H-H2O]+	168.94015	115.4
[M+HCOO]-	230.94109	143.2
[M+CH3COO]-	244.95674	190.5
[M+Na-2H]-	206.91756	130.7
[M]+	185.94234	136.3
[M]-	185.94344	136.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.