CID 82415713

5-chloro-3-ethyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C6H7ClN2O
SMILES
CCC1=C(C(=NN1)Cl)C=O
InChI
InChI=1S/C6H7ClN2O/c1-2-5-4(3-10)6(7)9-8-5/h3H,2H2,1H3,(H,8,9)
InChIKey
BAIQZSKAAIMDNV-UHFFFAOYSA-N
Compound name
3-chloro-5-ethyl-1H-pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.02469 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.03197 129.3
[M+Na]+ 181.01391 140.3
[M-H]- 157.01741 129.3
[M+NH4]+ 176.05851 149.9
[M+K]+ 196.98785 136.3
[M+H-H2O]+ 141.02195 123.7
[M+HCOO]- 203.02289 147.1
[M+CH3COO]- 217.03854 172.4
[M+Na-2H]- 178.99936 134.2
[M]+ 158.02414 131.0
[M]- 158.02524 131.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.