CID 84716136

5-chloro-1-methyl-1h-pyrazol-3-ol hydrochloride

Structural Information

Molecular Formula

C₄H₅ClN₂O

SMILES

CN1C(=CC(=O)N1)Cl

InChI

InChI=1S/C4H5ClN2O/c1-7-3(5)2-4(8)6-7/h2H,1H3,(H,6,8)

InChIKey

UNQBLTIJPNKKBZ-UHFFFAOYSA-N

Compound name

3-chloro-2-methyl-1H-pyrazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 132.00903 Da
Monoisotopic Mass: 0.7
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]+	133.016306	120.4
[M+Na]+	154.998248	132.3
[M-H]-	131.001754	120.8
[M+NH4]+	150.042853	142.1
[M+K]+	170.972188	128.8
[M+H-H2O]+	115.006290	115.2
[M+HCOO]-	177.007231	138.9
[M+CH3COO]-	191.022881	166.4
[M+Na-2H]-	152.983696	126.3
[M]+	132.00848142	121.4
[M]-	132.00957858	121.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe