CID 82411328

5-chloro-3-ethyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C6H7ClN2O2
SMILES
CCC1=C(C(=NN1)Cl)C(=O)O
InChI
InChI=1S/C6H7ClN2O2/c1-2-3-4(6(10)11)5(7)9-8-3/h2H2,1H3,(H,8,9)(H,10,11)
InChIKey
SIMOVTFGQWYFFT-UHFFFAOYSA-N
Compound name
3-chloro-5-ethyl-1H-pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

174.0196 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.02688 132.9
[M+Na]+ 197.00882 144.1
[M+NH4]+ 192.05342 139.6
[M+K]+ 212.98276 141.5
[M-H]- 173.01232 131.3
[M+Na-2H]- 194.99427 136.6
[M]+ 174.01905 133.9
[M]- 174.02015 133.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.