CID 5278823

[1,1'-biphenyl]-2-butanoic acid, 5'-bromo-2'-cyano-a,g-dioxo-

Structural Information

Molecular Formula
C17H10BrNO4
SMILES
C1=CC=C(C(=C1)C2=C(C=CC(=C2)Br)C#N)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C17H10BrNO4/c18-11-6-5-10(9-19)14(7-11)12-3-1-2-4-13(12)15(20)8-16(21)17(22)23/h1-7H,8H2,(H,22,23)
InChIKey
KWPIBFJASIXJON-UHFFFAOYSA-N
Compound name
4-[2-(5-bromo-2-cyanophenyl)phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.9793 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.98658 177.6
[M+Na]+ 393.96852 189.4
[M-H]- 369.97202 182.9
[M+NH4]+ 389.01312 190.6
[M+K]+ 409.94246 176.5
[M+H-H2O]+ 353.97656 169.3
[M+HCOO]- 415.97750 194.1
[M+CH3COO]- 429.99315 219.1
[M+Na-2H]- 391.95397 178.2
[M]+ 370.97875 189.9
[M]- 370.97985 189.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.