CID 3709463

Dimethyl 1-(2,4-dibromo-6-fluorophenyl)-1h-pyrazole-3,4-dicarboxylate

Structural Information

Molecular Formula
C13H9Br2FN2O4
SMILES
COC(=O)C1=CN(N=C1C(=O)OC)C2=C(C=C(C=C2Br)Br)F
InChI
InChI=1S/C13H9Br2FN2O4/c1-21-12(19)7-5-18(17-10(7)13(20)22-2)11-8(15)3-6(14)4-9(11)16/h3-5H,1-2H3
InChIKey
ORDWWNXJCHVQLV-UHFFFAOYSA-N
Compound name
dimethyl 1-(2,4-dibromo-6-fluorophenyl)pyrazole-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.8913 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.89858 179.3
[M+Na]+ 456.88052 173.4
[M+NH4]+ 451.92512 178.8
[M+K]+ 472.85446 181.2
[M-H]- 432.88402 178.1
[M+Na-2H]- 454.86597 178.2
[M]+ 433.89075 176.8
[M]- 433.89185 176.8
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.