CID 3805567

3-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyphenyl)-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C17H11Cl2FN2O3
SMILES
COC1=CC=CC=C1N2C(=CC(=N2)C3=CC(=C(C=C3Cl)Cl)F)C(=O)O
InChI
InChI=1S/C17H11Cl2FN2O3/c1-25-16-5-3-2-4-14(16)22-15(17(23)24)8-13(21-22)9-6-12(20)11(19)7-10(9)18/h2-8H,1H3,(H,23,24)
InChIKey
WCQSKPFVOUYREI-UHFFFAOYSA-N
Compound name
5-(2,4-dichloro-5-fluorophenyl)-2-(2-methoxyphenyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.01306 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.02034 179.9
[M+Na]+ 403.00228 192.0
[M-H]- 379.00578 185.2
[M+NH4]+ 398.04688 191.9
[M+K]+ 418.97622 184.7
[M+H-H2O]+ 363.01032 170.9
[M+HCOO]- 425.01126 190.1
[M+CH3COO]- 439.02691 213.4
[M+Na-2H]- 400.98773 178.6
[M]+ 380.01251 185.2
[M]- 380.01361 185.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.