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]+ 386.88622 162.8
[M+Na]+ 408.86816 174.0
[M-H]- 384.87166 172.8
[M+NH4]+ 403.91276 179.6
[M+K]+ 424.84210 160.0
[M+H-H2O]+ 368.87620 170.6
[M+HCOO]- 430.87714 178.3
[M+CH3COO]- 444.89279 213.4
[M+Na-2H]- 406.85361 165.9
[M]+ 385.87839 198.9
[M]- 385.87949 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.