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]+ 175.026876 132.7
[M+Na]+ 197.008818 142.9
[M-H]- 173.012324 131.5
[M+NH4]+ 192.053423 151.8
[M+K]+ 212.982758 138.9
[M+H-H2O]+ 157.016860 127.3
[M+HCOO]- 219.017801 148.3
[M+CH3COO]- 233.033451 172.7
[M+Na-2H]- 194.994266 135.9
[M]+ 174.01905142 133.4
[M]- 174.02014858 133.4
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.