CID 6366586

Brn 5039117

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]+ 308.97568 160.3
[M+Na]+ 330.95762 172.3
[M-H]- 306.96112 170.6
[M+NH4]+ 326.00222 179.4
[M+K]+ 346.93156 162.5
[M+H-H2O]+ 290.96566 160.2
[M+HCOO]- 352.96660 181.3
[M+CH3COO]- 366.98225 197.5
[M+Na-2H]- 328.94307 164.0
[M]+ 307.96785 181.4
[M]- 307.96895 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.