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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.031966 128.9
[M+Na]+ 181.013908 139.3
[M-H]- 157.017414 129.8
[M+NH4]+ 176.058513 149.8
[M+K]+ 196.987848 136.3
[M+H-H2O]+ 141.021950 122.5
[M+HCOO]- 203.022891 148.1
[M+CH3COO]- 217.038541 173.9
[M+Na-2H]- 178.999356 134.9
[M]+ 158.02414142 132.1
[M]- 158.02523858 132.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe