CID 118974309

3-bromo-5-iodo-1,4-dimethyl-1h-pyrazole

Structural Information

Molecular Formula

C₅H₆BrIN₂

SMILES

CC1=C(N(N=C1Br)C)I

InChI

InChI=1S/C5H6BrIN2/c1-3-4(6)8-9(2)5(3)7/h1-2H3

InChIKey

QZCHXBIMNJNDHU-UHFFFAOYSA-N

Compound name

3-bromo-5-iodo-1,4-dimethylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 299.87592 Da
Monoisotopic Mass: 2.3
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]+	300.88320	133.6
[M+Na]+	322.86514	141.7
[M-H]-	298.86864	132.0
[M+NH4]+	317.90974	152.0
[M+K]+	338.83908	137.3
[M+H-H2O]+	282.87318	130.2
[M+HCOO]-	344.87412	150.5
[M+CH3COO]-	358.88977	189.9
[M+Na-2H]-	320.85059	129.4
[M]+	299.87537	150.2
[M]-	299.87647	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe