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 165.5
[M+Na]+ 456.88052 177.3
[M-H]- 432.88402 172.5
[M+NH4]+ 451.92512 179.9
[M+K]+ 472.85446 162.9
[M+H-H2O]+ 416.88856 171.7
[M+HCOO]- 478.88950 179.3
[M+CH3COO]- 492.90515 221.3
[M+Na-2H]- 454.86597 167.3
[M]+ 433.89075 202.5
[M]- 433.89185 202.5
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.