CID 16767335

1-(2-chloroethyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C6H7ClN2O2
SMILES
C1=C(C=NN1CCCl)C(=O)O
InChI
InChI=1S/C6H7ClN2O2/c7-1-2-9-4-5(3-8-9)6(10)11/h3-4H,1-2H2,(H,10,11)
InChIKey
WEYQTKWTPPRMNL-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

174.0196 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.02688 132.5
[M+Na]+ 197.00882 143.9
[M+NH4]+ 192.05342 139.5
[M+K]+ 212.98276 140.8
[M-H]- 173.01232 131.4
[M+Na-2H]- 194.99427 137.1
[M]+ 174.01905 133.8
[M]- 174.02015 133.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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