CID 18769507

3-chloro-4-nitro-1h-pyrazole

Structural Information

Molecular Formula

C₃H₂ClN₃O₂

SMILES

C1=NNC(=C1[N+](=O)[O-])Cl

InChI

InChI=1S/C3H2ClN3O2/c4-3-2(7(8)9)1-5-6-3/h1H,(H,5,6)

InChIKey

GWCLPNSISWCBJD-UHFFFAOYSA-N

Compound name

5-chloro-4-nitro-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 136
Patents: 146.98355 Da
Monoisotopic Mass: 1.0
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]+	147.99083	120.9
[M+Na]+	169.97277	133.7
[M+NH4]+	165.01737	128.7
[M+K]+	185.94671	133.0
[M-H]-	145.97627	121.7
[M+Na-2H]-	167.95822	126.5
[M]+	146.98300	122.9
[M]-	146.98410	122.9

Literature stripe

literature stripe

Patent stripe

patents stripe