CID 21107332

3-chloro-1-(3-chloropyridin-2-yl)-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C9H5Cl2N3O2
SMILES
C1=CC(=C(N=C1)N2C(=CC(=N2)Cl)C(=O)O)Cl
InChI
InChI=1S/C9H5Cl2N3O2/c10-5-2-1-3-12-8(5)14-6(9(15)16)4-7(11)13-14/h1-4H,(H,15,16)
InChIKey
CKAATYOECWZFCI-UHFFFAOYSA-N
Compound name
5-chloro-2-(3-chloropyridin-2-yl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

153
Patents

256.9759 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.98318 148.4
[M+Na]+ 279.96512 160.0
[M-H]- 255.96862 150.0
[M+NH4]+ 275.00972 163.6
[M+K]+ 295.93906 154.4
[M+H-H2O]+ 239.97316 140.8
[M+HCOO]- 301.97410 159.3
[M+CH3COO]- 315.98975 160.5
[M+Na-2H]- 277.95057 151.3
[M]+ 256.97535 151.5
[M]- 256.97645 151.5
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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