CID 70807072

4-bromo-3-iodo-1h-pyrazole

Structural Information

Molecular Formula

C₃H₂BrIN₂

SMILES

C1=NNC(=C1Br)I

InChI

InChI=1S/C3H2BrIN2/c4-2-1-6-7-3(2)5/h1H,(H,6,7)

InChIKey

GUJCTDQAFPJYFU-UHFFFAOYSA-N

Compound name

4-bromo-5-iodo-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 271.8446 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]+	272.85188	128.4
[M+Na]+	294.83382	135.1
[M-H]-	270.83732	125.1
[M+NH4]+	289.87842	146.5
[M+K]+	310.80776	130.4
[M+H-H2O]+	254.84186	125.0
[M+HCOO]-	316.84280	144.5
[M+CH3COO]-	330.85845	180.3
[M+Na-2H]-	292.81927	125.7
[M]+	271.84405	141.9
[M]-	271.84515	141.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe