CID 131701556

2-(4-bromophenyl)-5,6-dihydro-4h-1,3,4-oxadiazin-5-one

Structural Information

Molecular Formula

C₉H₇BrN₂O₂

SMILES

C1C(=O)NN=C(O1)C2=CC=C(C=C2)Br

InChI

InChI=1S/C9H7BrN2O2/c10-7-3-1-6(2-4-7)9-12-11-8(13)5-14-9/h1-4H,5H2,(H,11,13)

InChIKey

MWVSLQNUWMNTDX-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)-4H-1,3,4-oxadiazin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 253.96909 Da
Monoisotopic Mass: 1.9
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]+	254.976366	144.4
[M+Na]+	276.958308	155.6
[M-H]-	252.961814	150.4
[M+NH4]+	272.002913	160.5
[M+K]+	292.932248	145.1
[M+H-H2O]+	236.966350	143.1
[M+HCOO]-	298.967291	161.0
[M+CH3COO]-	312.982941	158.3
[M+Na-2H]-	274.943756	152.9
[M]+	253.96854142	160.6
[M]-	253.96963858	160.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe