CID 69113333

3-bromo-5-chloro-1h-pyrazole

Structural Information

Molecular Formula

C₃H₂BrClN₂

SMILES

C1=C(NN=C1Br)Cl

InChI

InChI=1S/C3H2BrClN2/c4-2-1-3(5)7-6-2/h1H,(H,6,7)

InChIKey

XSRGYFXCFOOSBM-UHFFFAOYSA-N

Compound name

3-bromo-5-chloro-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 179.909 Da
Monoisotopic Mass: 2.2
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]+	180.916276	123.5
[M+Na]+	202.898218	138.2
[M-H]-	178.901724	126.5
[M+NH4]+	197.942823	146.7
[M+K]+	218.872158	125.9
[M+H-H2O]+	162.906260	124.1
[M+HCOO]-	224.907201	139.9
[M+CH3COO]-	238.922851	172.5
[M+Na-2H]-	200.883666	132.0
[M]+	179.90845142	141.6
[M]-	179.90954858	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe