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]+ 175.026876 132.3
[M+Na]+ 197.008818 142.0
[M-H]- 173.012324 132.1
[M+NH4]+ 192.053423 151.8
[M+K]+ 212.982758 138.9
[M+H-H2O]+ 157.016860 126.2
[M+HCOO]- 219.017801 149.3
[M+CH3COO]- 233.033451 174.1
[M+Na-2H]- 194.994266 136.7
[M]+ 174.01905142 134.5
[M]- 174.02014858 134.5
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