CID 50987820

4-bromo-1-(butan-2-yl)-1h-pyrazole

Structural Information

Molecular Formula

C₇H₁₁BrN₂

SMILES

CCC(C)N1C=C(C=N1)Br

InChI

InChI=1S/C7H11BrN2/c1-3-6(2)10-5-7(8)4-9-10/h4-6H,3H2,1-2H3

InChIKey

QBGURVIJWFJGNZ-UHFFFAOYSA-N

Compound name

4-bromo-1-butan-2-ylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 202.01056 Da
Monoisotopic Mass: 2.2
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]+	203.017836	136.4
[M+Na]+	224.999778	148.8
[M-H]-	201.003284	140.5
[M+NH4]+	220.044383	158.7
[M+K]+	240.973718	138.9
[M+H-H2O]+	185.007820	135.9
[M+HCOO]-	247.008761	156.6
[M+CH3COO]-	261.024411	183.4
[M+Na-2H]-	222.985226	142.6
[M]+	202.01001142	155.7
[M]-	202.01110858	155.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe