CID 132167367

2306262-32-6

Structural Information

Molecular Formula

C₉H₁₃BrN₂O

SMILES

CC1=NN(C(=C1)Br)C2CCCCO2

InChI

InChI=1S/C9H13BrN2O/c1-7-6-8(10)12(11-7)9-4-2-3-5-13-9/h6,9H,2-5H2,1H3

InChIKey

FWJFVRFANIEHHO-UHFFFAOYSA-N

Compound name

5-bromo-3-methyl-1-(oxan-2-yl)pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 244.02113 Da
Monoisotopic Mass: 2.4
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]+	245.02841	147.6
[M+Na]+	267.01035	158.4
[M-H]-	243.01385	154.6
[M+NH4]+	262.05495	166.8
[M+K]+	282.98429	149.3
[M+H-H2O]+	227.01839	146.7
[M+HCOO]-	289.01933	164.8
[M+CH3COO]-	303.03498	162.0
[M+Na-2H]-	264.99580	152.9
[M]+	244.02058	164.2
[M]-	244.02168	164.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe