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]+ 322.99135 165.0
[M+Na]+ 344.97329 176.6
[M-H]- 320.97679 175.1
[M+NH4]+ 340.01789 183.6
[M+K]+ 360.94723 166.6
[M+H-H2O]+ 304.98133 164.8
[M+HCOO]- 366.98227 185.7
[M+CH3COO]- 380.99792 200.3
[M+Na-2H]- 342.95874 168.2
[M]+ 321.98352 186.5
[M]- 321.98462 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.