CID 53534399

1247759-38-1

Structural Information

Molecular Formula

C₈H₁₁BrN₂O

SMILES

C1COCC1CN2C=C(C=N2)Br

InChI

InChI=1S/C8H11BrN2O/c9-8-3-10-11(5-8)4-7-1-2-12-6-7/h3,5,7H,1-2,4,6H2

InChIKey

XURPRHUVCCDDGF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 230.00548 Da
Monoisotopic Mass: 1.1
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	144.6
[M+Na]+	252.99470	155.9
[M-H]-	228.99820	151.9
[M+NH4]+	248.03930	165.7
[M+K]+	268.96864	147.5
[M+H-H2O]+	213.00274	144.0
[M+HCOO]-	275.00368	164.2
[M+CH3COO]-	289.01933	159.7
[M+Na-2H]-	250.98015	149.5
[M]+	230.00493	162.4
[M]-	230.00603	162.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe