CID 101533603

Refchem:925510

Structural Information

Molecular Formula
C20H9Br2O5
SMILES
C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C=C4OC5=C=C([C](C=C35)Br)O)O)Br
InChI
InChI=1S/C20H9Br2O5/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-7,23-24H
InChIKey
QYLVTQWKDUPFLX-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

142
References

0
Patents

486.88168 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.88896 189.6
[M+Na]+ 509.87090 200.7
[M-H]- 485.87440 199.5
[M+NH4]+ 504.91550 204.9
[M+K]+ 525.84484 189.1
[M+H-H2O]+ 469.87894 197.6
[M+HCOO]- 531.87988 198.3
[M+CH3COO]- 545.89553 200.9
[M+Na-2H]- 507.85635 194.5
[M]+ 486.88113 225.4
[M]- 486.88223 225.4
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.