CID 510689

Schembl7667390

Structural Information

Molecular Formula
C17H12Br2O4
SMILES
C1=CC(=CC(=C1)C(=O)CC(=O)C(=O)O)CC2=CC(=CC(=C2)Br)Br
InChI
InChI=1S/C17H12Br2O4/c18-13-6-11(7-14(19)8-13)4-10-2-1-3-12(5-10)15(20)9-16(21)17(22)23/h1-3,5-8H,4,9H2,(H,22,23)
InChIKey
XTBXFLLMNDTHOU-UHFFFAOYSA-N
Compound name
4-[3-[(3,5-dibromophenyl)methyl]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

437.91022 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.91750 172.7
[M+Na]+ 460.89944 180.8
[M-H]- 436.90294 180.2
[M+NH4]+ 455.94404 186.0
[M+K]+ 476.87338 165.5
[M+H-H2O]+ 420.90748 179.2
[M+HCOO]- 482.90842 185.3
[M+CH3COO]- 496.92407 221.7
[M+Na-2H]- 458.88489 174.2
[M]+ 437.90967 207.1
[M]- 437.91077 207.1
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

patents stripe