CID 11587535

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

Structural Information

Molecular Formula
C9H5BrClN3O2
SMILES
C1=CC(=C(N=C1)N2C(=CC(=N2)Br)C(=O)O)Cl
InChI
InChI=1S/C9H5BrClN3O2/c10-7-4-6(9(15)16)14(13-7)8-5(11)2-1-3-12-8/h1-4H,(H,15,16)
InChIKey
FORBXGROTPOMEH-UHFFFAOYSA-N
Compound name
5-bromo-2-(3-chloropyridin-2-yl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1287
Patents

300.92538 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.93266 149.8
[M+Na]+ 323.91460 164.4
[M-H]- 299.91810 155.1
[M+NH4]+ 318.95920 167.1
[M+K]+ 339.88854 151.5
[M+H-H2O]+ 283.92264 148.8
[M+HCOO]- 345.92358 164.2
[M+CH3COO]- 359.93923 193.6
[M+Na-2H]- 321.90005 155.2
[M]+ 300.92483 170.7
[M]- 300.92593 170.7
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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Patent stripe

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