CID 2761026

623570-54-7

Structural Information

Molecular Formula

C₄H₃ClN₂O

SMILES

C1=NNC(=C1Cl)C=O

InChI

InChI=1S/C4H3ClN2O/c5-3-1-6-7-4(3)2-8/h1-2H,(H,6,7)

InChIKey

JCXMSYLXHJLALJ-UHFFFAOYSA-N

Compound name

4-chloro-1H-pyrazole-5-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 94
Patents: 129.9934 Da
Monoisotopic Mass: 0.6
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]+	131.00068	120.5
[M+Na]+	152.98262	133.1
[M+NH4]+	148.02722	128.5
[M+K]+	168.95656	129.1
[M-H]-	128.98612	120.1
[M+Na-2H]-	150.96807	126.4
[M]+	129.99285	122.2
[M]-	129.99395	122.2

Literature stripe

literature stripe

Patent stripe

patents stripe