CID 54593716

1-(2-chloroethyl)-3,5-dimethyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C8H11ClN2O
SMILES
CC1=C(C(=NN1CCCl)C)C=O
InChI
InChI=1S/C8H11ClN2O/c1-6-8(5-12)7(2)11(10-6)4-3-9/h5H,3-4H2,1-2H3
InChIKey
KSOQXSFYWPMPHU-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.05598 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.06326 137.3
[M+Na]+ 209.04520 148.8
[M-H]- 185.04870 138.7
[M+NH4]+ 204.08980 157.8
[M+K]+ 225.01914 145.2
[M+H-H2O]+ 169.05324 131.3
[M+HCOO]- 231.05418 155.9
[M+CH3COO]- 245.06983 182.2
[M+Na-2H]- 207.03065 140.9
[M]+ 186.05543 142.0
[M]- 186.05653 142.0
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

No patent data available for this compound.