CID 6366586

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

Structural Information

Molecular Formula
C13H9BrO4
SMILES
COC(=O)/C=C/1\C(=O)C=C(O1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C13H9BrO4/c1-17-13(16)7-12-10(15)6-11(18-12)8-2-4-9(14)5-3-8/h2-7H,1H3/b12-7+
InChIKey
BQHJVJQNSADAOU-KPKJPENVSA-N
Compound name
methyl (2E)-2-[5-(4-bromophenyl)-3-oxofuran-2-ylidene]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.9684 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.975676 160.3
[M+Na]+ 330.957618 172.3
[M-H]- 306.961124 170.6
[M+NH4]+ 326.002223 179.4
[M+K]+ 346.931558 162.5
[M+H-H2O]+ 290.965660 160.2
[M+HCOO]- 352.966601 181.3
[M+CH3COO]- 366.982251 197.5
[M+Na-2H]- 328.943066 164.0
[M]+ 307.96785142 181.4
[M]- 307.96894858 181.4
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.