CID 4712266

1-(2-chloroethyl)-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula

C₆H₇ClN₂O

SMILES

C1=C(C=NN1CCCl)C=O

InChI

InChI=1S/C6H7ClN2O/c7-1-2-9-4-6(5-10)3-8-9/h3-5H,1-2H2

InChIKey

KSLJPAOCJHQWEZ-UHFFFAOYSA-N

Compound name

1-(2-chloroethyl)pyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 158.02469 Da
Monoisotopic Mass: 0.2
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]+	159.03197	128.9
[M+Na]+	181.01391	139.3
[M-H]-	157.01741	129.8
[M+NH4]+	176.05851	149.8
[M+K]+	196.98785	136.3
[M+H-H2O]+	141.02195	122.5
[M+HCOO]-	203.02289	148.1
[M+CH3COO]-	217.03854	173.9
[M+Na-2H]-	178.99936	134.9
[M]+	158.02414	132.1
[M]-	158.02524	132.1

Literature stripe

literature stripe

Patent stripe

patents stripe