CID 5270593

Schembl7822820

Structural Information

Molecular Formula
C14H12BrIO3
SMILES
CC1=C(C(=O)OC2=C1C=C3CC(OC3=C2C)CI)Br
InChI
InChI=1S/C14H12BrIO3/c1-6-10-4-8-3-9(5-16)18-12(8)7(2)13(10)19-14(17)11(6)15/h4,9H,3,5H2,1-2H3
InChIKey
YWNSSHVVNBJMBW-UHFFFAOYSA-N
Compound name
6-bromo-2-(iodomethyl)-5,9-dimethyl-2,3-dihydrofuro[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

433.90146 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.90874 172.6
[M+Na]+ 456.89068 180.3
[M-H]- 432.89418 175.6
[M+NH4]+ 451.93528 187.9
[M+K]+ 472.86462 176.7
[M+H-H2O]+ 416.89872 169.7
[M+HCOO]- 478.89966 185.8
[M+CH3COO]- 492.91531 183.5
[M+Na-2H]- 454.87613 167.1
[M]+ 433.90091 192.4
[M]- 433.90201 192.4
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

patents stripe