CID 59231683

1040377-07-8

Structural Information

Molecular Formula

C₇H₉BrN₂O

SMILES

C1COCC1N2C=C(C=N2)Br

InChI

InChI=1S/C7H9BrN2O/c8-6-3-9-10(4-6)7-1-2-11-5-7/h3-4,7H,1-2,5H2

InChIKey

DUCXLVIAUPCYIC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 215.98982 Da
Monoisotopic Mass: 0.9
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]+	216.99710	140.0
[M+Na]+	238.97904	151.7
[M-H]-	214.98254	147.4
[M+NH4]+	234.02364	161.7
[M+K]+	254.95298	143.6
[M+H-H2O]+	198.98708	139.6
[M+HCOO]-	260.98802	159.9
[M+CH3COO]-	275.00367	155.5
[M+Na-2H]-	236.96449	145.4
[M]+	215.98927	157.5
[M]-	215.99037	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe