CID 3496735

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

Structural Information

Molecular Formula
C16H7Cl3F2N2O2
SMILES
C1=CC(=C(C=C1N2C(=CC(=N2)C3=CC(=C(C=C3Cl)Cl)F)C(=O)O)Cl)F
InChI
InChI=1S/C16H7Cl3F2N2O2/c17-9-5-11(19)13(21)4-8(9)14-6-15(16(24)25)23(22-14)7-1-2-12(20)10(18)3-7/h1-6H,(H,24,25)
InChIKey
JLUDXPOYOGWEES-UHFFFAOYSA-N
Compound name
2-(3-chloro-4-fluorophenyl)-5-(2,4-dichloro-5-fluorophenyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.95413 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.96141 179.4
[M+Na]+ 424.94335 192.7
[M-H]- 400.94685 182.3
[M+NH4]+ 419.98795 190.9
[M+K]+ 440.91729 184.1
[M+H-H2O]+ 384.95139 170.3
[M+HCOO]- 446.95233 183.3
[M+CH3COO]- 460.96798 189.3
[M+Na-2H]- 422.92880 176.3
[M]+ 401.95358 182.7
[M]- 401.95468 182.7
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.