CID 50990496

1-(3-chloropyridin-2-yl)-5-(trifluoromethyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C10H5ClF3N3O2
SMILES
C1=CC(=C(N=C1)N2C(=C(C=N2)C(=O)O)C(F)(F)F)Cl
InChI
InChI=1S/C10H5ClF3N3O2/c11-6-2-1-3-15-8(6)17-7(10(12,13)14)5(4-16-17)9(18)19/h1-4H,(H,18,19)
InChIKey
AAOQQWDQWALLNL-UHFFFAOYSA-N
Compound name
1-(3-chloropyridin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

291.00223 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.00951 154.7
[M+Na]+ 313.99145 166.3
[M-H]- 289.99495 153.4
[M+NH4]+ 309.03605 168.2
[M+K]+ 329.96539 160.6
[M+H-H2O]+ 273.99949 144.6
[M+HCOO]- 336.00043 165.8
[M+CH3COO]- 350.01608 194.7
[M+Na-2H]- 311.97690 157.2
[M]+ 291.00168 153.6
[M]- 291.00278 153.6
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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