CID 50989302

4-bromo-1-(3-methoxypropyl)-1h-pyrazole

Structural Information

Molecular Formula

C₇H₁₁BrN₂O

SMILES

COCCCN1C=C(C=N1)Br

InChI

InChI=1S/C7H11BrN2O/c1-11-4-2-3-10-6-7(8)5-9-10/h5-6H,2-4H2,1H3

InChIKey

XWJYPHHYILWMTG-UHFFFAOYSA-N

Compound name

4-bromo-1-(3-methoxypropyl)pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 218.00548 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]+	219.012756	138.3
[M+Na]+	240.994698	150.8
[M-H]-	216.998204	142.2
[M+NH4]+	236.039303	160.0
[M+K]+	256.968638	141.0
[M+H-H2O]+	201.002740	137.5
[M+HCOO]-	263.003681	159.6
[M+CH3COO]-	277.019331	184.4
[M+Na-2H]-	238.980146	145.6
[M]+	218.00493142	159.5
[M]-	218.00602858	159.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe