CID 11974660

846-20-8

Structural Information

Molecular Formula
C14H3BrO6
SMILES
C1=CC2=C3C4=C1C(=O)OC(=O)C4=CC(=C3C(=O)OC2=O)Br
InChI
InChI=1S/C14H3BrO6/c15-7-3-6-8-4(11(16)20-13(6)18)1-2-5-9(8)10(7)14(19)21-12(5)17/h1-3H
InChIKey
MLQKQYZNRQBIKB-UHFFFAOYSA-N
Compound name
2-bromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

345.9113 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.91858 162.7
[M+Na]+ 368.90052 176.0
[M-H]- 344.90402 171.9
[M+NH4]+ 363.94512 180.6
[M+K]+ 384.87446 168.4
[M+H-H2O]+ 328.90856 161.7
[M+HCOO]- 390.90950 176.4
[M+CH3COO]- 404.92515 177.0
[M+Na-2H]- 366.88597 171.5
[M]+ 345.91075 186.0
[M]- 345.91185 186.0
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