CID 136849547

Refchem:925510

Structural Information

Molecular Formula
C20H9Br2O5
SMILES
C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C=C4OC5=CC(=O)[C](C=C35)Br)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/h1-8,23H
InChIKey
VKOWDHWPUGYSEK-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

142
References

0
Patents

486.88168 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.88896 188.6
[M+Na]+ 509.87090 199.6
[M-H]- 485.87440 199.2
[M+NH4]+ 504.91550 204.3
[M+K]+ 525.84484 188.2
[M+H-H2O]+ 469.87894 196.6
[M+HCOO]- 531.87988 197.6
[M+CH3COO]- 545.89553 200.1
[M+Na-2H]- 507.85635 193.1
[M]+ 486.88113 224.1
[M]- 486.88223 224.1
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.