CID 448564

4-bromo-3-(5'-carboxy-4'-chloro-2'-fluorophenyl)-1-methyl-5-trifluoromethyl-pyrazol

Structural Information

Molecular Formula
C12H6BrClF4N2O2
SMILES
CN1C(=C(C(=N1)C2=CC(=C(C=C2F)Cl)C(=O)O)Br)C(F)(F)F
InChI
InChI=1S/C12H6BrClF4N2O2/c1-20-10(12(16,17)18)8(13)9(19-20)5-2-4(11(21)22)6(14)3-7(5)15/h2-3H,1H3,(H,21,22)
InChIKey
YNMHKERYELPEEF-UHFFFAOYSA-N
Compound name
5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

399.92374 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.93102 175.3
[M+Na]+ 422.91296 191.5
[M-H]- 398.91646 177.6
[M+NH4]+ 417.95756 190.6
[M+K]+ 438.88690 176.7
[M+H-H2O]+ 382.92100 172.0
[M+HCOO]- 444.92194 184.3
[M+CH3COO]- 458.93759 212.6
[M+Na-2H]- 420.89841 175.2
[M]+ 399.92319 192.8
[M]- 399.92429 192.8
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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Patent stripe

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