CID 54772378

3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazole

Structural Information

Molecular Formula

C₉H₇BrN₂O

SMILES

CC1=C(C=C(C=C1)C2=NOC=N2)Br

InChI

InChI=1S/C9H7BrN2O/c1-6-2-3-7(4-8(6)10)9-11-5-13-12-9/h2-5H,1H3

InChIKey

NDUMAESVXYXAKT-UHFFFAOYSA-N

Compound name

3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 237.97418 Da
Monoisotopic Mass: 2.9
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]+	238.98146	145.3
[M+Na]+	260.96340	150.5
[M+NH4]+	256.00800	150.2
[M+K]+	276.93734	151.6
[M-H]-	236.96690	147.8
[M+Na-2H]-	258.94885	150.1
[M]+	237.97363	145.6
[M]-	237.97473	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe