CID 5468859

Acetic acid, (4-bromo-5-(4-bromophenyl)-3-oxo-2(3h)-furanylidene)-, methyl ester

Structural Information

Molecular Formula
C13H8Br2O4
SMILES
COC(=O)/C=C/1\C(=O)C(=C(O1)C2=CC=C(C=C2)Br)Br
InChI
InChI=1S/C13H8Br2O4/c1-18-10(16)6-9-12(17)11(15)13(19-9)7-2-4-8(14)5-3-7/h2-6H,1H3/b9-6+
InChIKey
LCTJQDQRNLRXMB-RMKNXTFCSA-N
Compound name
methyl (2E)-2-[4-bromo-5-(4-bromophenyl)-3-oxofuran-2-ylidene]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.87894 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.886216 162.8
[M+Na]+ 408.868158 174.0
[M-H]- 384.871664 172.8
[M+NH4]+ 403.912763 179.6
[M+K]+ 424.842098 160.0
[M+H-H2O]+ 368.876200 170.6
[M+HCOO]- 430.877141 178.3
[M+CH3COO]- 444.892791 213.4
[M+Na-2H]- 406.853606 165.9
[M]+ 385.87839142 198.9
[M]- 385.87948858 198.9
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.