CID 367873

Nsc638039

Structural Information

Molecular Formula
C21H15Br2N3O6
SMILES
C1C(=NN(C1(C2=CC=CC=C2)O)C(=O)COC3=C(C=C(C=C3)Br)Br)C4=CC=C(O4)[N+](=O)[O-]
InChI
InChI=1S/C21H15Br2N3O6/c22-14-6-7-17(15(23)10-14)31-12-19(27)25-21(28,13-4-2-1-3-5-13)11-16(24-25)18-8-9-20(32-18)26(29)30/h1-10,28H,11-12H2
InChIKey
VTSGAKSXJRYNQN-UHFFFAOYSA-N
Compound name
2-(2,4-dibromophenoxy)-1-[5-hydroxy-3-(5-nitrofuran-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.93274 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.94002 205.2
[M+Na]+ 585.92196 211.9
[M-H]- 561.92546 217.1
[M+NH4]+ 580.96656 214.8
[M+K]+ 601.89590 196.8
[M+H-H2O]+ 545.93000 214.7
[M+HCOO]- 607.93094 218.2
[M+CH3COO]- 621.94659 230.8
[M+Na-2H]- 583.90741 207.6
[M]+ 562.93219 240.8
[M]- 562.93329 240.8
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.