CID 497106

Chembl152213

Structural Information

Molecular Formula

SMILES

CC1=CC=NN1CC#CI

InChI

InChI=1S/C7H7IN2/c1-7-3-5-9-10(7)6-2-4-8/h3,5H,6H2,1H3

InChIKey

RBLLDFRAIVEPBY-UHFFFAOYSA-N

Compound name

1-(3-iodoprop-2-ynyl)-5-methylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 245.9654 Da
Monoisotopic Mass: 1.6
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]+	246.97268	129.5
[M+Na]+	268.95462	134.0
[M-H]-	244.95812	122.8
[M+NH4]+	263.99922	143.5
[M+K]+	284.92856	136.2
[M+H-H2O]+	228.96266	113.6
[M+HCOO]-	290.96360	142.5
[M+CH3COO]-	304.97925	189.6
[M+Na-2H]-	266.94007	123.9
[M]+	245.96485	122.7
[M]-	245.96595	122.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.