CID 84049713

1782641-36-4

Structural Information

Molecular Formula

C₅H₆BrN₃O

SMILES

C1COCC2=NN=C(N21)Br

InChI

InChI=1S/C5H6BrN3O/c6-5-8-7-4-3-10-2-1-9(4)5/h1-3H2

InChIKey

HBYKMJWZRFUBEL-UHFFFAOYSA-N

Compound name

3-bromo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 202.96942 Da
Monoisotopic Mass: -0.2
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]+	203.97670	132.3
[M+Na]+	225.95864	144.9
[M-H]-	201.96214	136.2
[M+NH4]+	221.00324	152.7
[M+K]+	241.93258	136.5
[M+H-H2O]+	185.96668	131.7
[M+HCOO]-	247.96762	149.4
[M+CH3COO]-	261.98327	147.5
[M+Na-2H]-	223.94409	141.8
[M]+	202.96887	150.2
[M]-	202.96997	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.