CID 84694201

1227954-60-0

Structural Information

Molecular Formula

C₈H₁₁BrN₂O

SMILES

C1COCCC1N2C=CC(=N2)Br

InChI

InChI=1S/C8H11BrN2O/c9-8-1-4-11(10-8)7-2-5-12-6-3-7/h1,4,7H,2-3,5-6H2

InChIKey

NLOYYLLCFSUQPE-UHFFFAOYSA-N

Compound name

3-bromo-1-(oxan-4-yl)pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 230.00548 Da
Monoisotopic Mass: 1.6
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]+	231.01276	143.1
[M+Na]+	252.99470	153.4
[M-H]-	228.99820	149.9
[M+NH4]+	248.03930	162.4
[M+K]+	268.96864	144.6
[M+H-H2O]+	213.00274	142.1
[M+HCOO]-	275.00368	160.5
[M+CH3COO]-	289.01933	157.5
[M+Na-2H]-	250.98015	149.6
[M]+	230.00493	158.9
[M]-	230.00603	158.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe