CID 210947

21958-17-8

Structural Information

Molecular Formula
C14H14Br2O3
SMILES
CCCCOC1=CC=C(C=C1)C2C(=C(C(=O)O2)Br)Br
InChI
InChI=1S/C14H14Br2O3/c1-2-3-8-18-10-6-4-9(5-7-10)13-11(15)12(16)14(17)19-13/h4-7,13H,2-3,8H2,1H3
InChIKey
CLGNSHMVZBJLJV-UHFFFAOYSA-N
Compound name
3,4-dibromo-2-(4-butoxyphenyl)-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

387.93097 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.93825 167.0
[M+Na]+ 410.92019 177.8
[M-H]- 386.92369 176.7
[M+NH4]+ 405.96479 183.9
[M+K]+ 426.89413 163.7
[M+H-H2O]+ 370.92823 174.6
[M+HCOO]- 432.92917 182.6
[M+CH3COO]- 446.94482 215.5
[M+Na-2H]- 408.90564 170.4
[M]+ 387.93042 204.0
[M]- 387.93152 204.0
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

patents stripe