CID 2777397

5-chloro-1,3-dimethylpyrazole-4-carboxaldehyde

Structural Information

Molecular Formula
C6H7ClN2O
SMILES
CC1=NN(C(=C1C=O)Cl)C
InChI
InChI=1S/C6H7ClN2O/c1-4-5(3-10)6(7)9(2)8-4/h3H,1-2H3
InChIKey
SZRSMNYUEXXEBL-UHFFFAOYSA-N
Compound name
5-chloro-1,3-dimethylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

291
Patents

158.02469 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.031966 127.9
[M+Na]+ 181.013908 140.3
[M-H]- 157.017414 129.7
[M+NH4]+ 176.058513 149.5
[M+K]+ 196.987848 137.2
[M+H-H2O]+ 141.021950 122.4
[M+HCOO]- 203.022891 147.2
[M+CH3COO]- 217.038541 176.2
[M+Na-2H]- 178.999356 132.6
[M]+ 158.02414142 131.9
[M]- 158.02523858 131.9
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