CID 6366588

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

Structural Information

Molecular Formula
C14H11BrO4
SMILES
CCOC(=O)/C=C/1\C(=O)C=C(O1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C14H11BrO4/c1-2-18-14(17)8-13-11(16)7-12(19-13)9-3-5-10(15)6-4-9/h3-8H,2H2,1H3/b13-8+
InChIKey
KVCGXOQPKYEPIU-MDWZMJQESA-N
Compound name
ethyl (2E)-2-[5-(4-bromophenyl)-3-oxofuran-2-ylidene]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.98407 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.991346 165.0
[M+Na]+ 344.973288 176.6
[M-H]- 320.976794 175.1
[M+NH4]+ 340.017893 183.6
[M+K]+ 360.947228 166.6
[M+H-H2O]+ 304.981330 164.8
[M+HCOO]- 366.982271 185.7
[M+CH3COO]- 380.997921 200.3
[M+Na-2H]- 342.958736 168.2
[M]+ 321.98352142 186.5
[M]- 321.98461858 186.5
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.