CID 510726

4-[3-[(2-bromophenyl)methoxy]phenyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C17H13BrO5
SMILES
C1=CC=C(C(=C1)COC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O)Br
InChI
InChI=1S/C17H13BrO5/c18-14-7-2-1-4-12(14)10-23-13-6-3-5-11(8-13)15(19)9-16(20)17(21)22/h1-8H,9-10H2,(H,21,22)
InChIKey
SXESAQMVFVNQSN-UHFFFAOYSA-N
Compound name
4-[3-[(2-bromophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.99463 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.00191 175.5
[M+Na]+ 398.98385 184.0
[M-H]- 374.98735 182.9
[M+NH4]+ 394.02845 189.8
[M+K]+ 414.95779 173.1
[M+H-H2O]+ 358.99189 173.6
[M+HCOO]- 420.99283 193.2
[M+CH3COO]- 435.00848 209.9
[M+Na-2H]- 396.96930 177.5
[M]+ 375.99408 195.9
[M]- 375.99518 195.9
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.