CID 2761026

4-chloro-3-formylpyrazole

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: 103
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]+	131.000676	120.4
[M+Na]+	152.982618	131.3
[M-H]-	128.986124	120.3
[M+NH4]+	148.027223	141.7
[M+K]+	168.956558	127.8
[M+H-H2O]+	112.990660	114.7
[M+HCOO]-	174.991601	138.8
[M+CH3COO]-	189.007251	165.2
[M+Na-2H]-	150.968066	127.0
[M]+	129.99285142	120.9
[M]-	129.99394858	120.9

Literature stripe

literature stripe

Patent stripe

patents stripe