CID 45791238

3-(4-bromo-1h-pyrazol-1-yl)propanamide

Structural Information

Molecular Formula

C₆H₈BrN₃O

SMILES

C1=C(C=NN1CCC(=O)N)Br

InChI

InChI=1S/C6H8BrN3O/c7-5-3-9-10(4-5)2-1-6(8)11/h3-4H,1-2H2,(H2,8,11)

InChIKey

FOMDURNFVFITBG-UHFFFAOYSA-N

Compound name

3-(4-bromopyrazol-1-yl)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 216.98508 Da
Monoisotopic Mass: -0.3
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]+	217.992356	137.3
[M+Na]+	239.974298	149.1
[M-H]-	215.977804	140.9
[M+NH4]+	235.018903	158.0
[M+K]+	255.948238	138.5
[M+H-H2O]+	199.982340	135.8
[M+HCOO]-	261.983281	158.3
[M+CH3COO]-	275.998931	185.3
[M+Na-2H]-	237.959746	143.2
[M]+	216.98453142	155.0
[M]-	216.98562858	155.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.