CID 357299

Nsc615490

Structural Information

Molecular Formula
C13H12Br2O8
SMILES
C1C(C2C(O1)(C(C(=O)O2)(CC3=CC(=C(C(=C3Br)Br)O)O)O)O)O
InChI
InChI=1S/C13H12Br2O8/c14-7-4(1-5(16)9(18)8(7)15)2-12(20)11(19)23-10-6(17)3-22-13(10,12)21/h1,6,10,16-18,20-21H,2-3H2
InChIKey
KYQGDJSJCJZIAX-UHFFFAOYSA-N
Compound name
6-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

453.8899 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.89718 174.8
[M+Na]+ 476.87912 184.7
[M-H]- 452.88262 181.0
[M+NH4]+ 471.92372 190.6
[M+K]+ 492.85306 171.9
[M+H-H2O]+ 436.88716 185.0
[M+HCOO]- 498.88810 182.3
[M+CH3COO]- 512.90375 215.5
[M+Na-2H]- 474.86457 177.8
[M]+ 453.88935 209.6
[M]- 453.89045 209.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.