CID 107209

3993-46-2

Structural Information

Molecular Formula
C16H16Br2O4
SMILES
CC1=CC(=O)OC2=C1C=C(C(=C2C)OC(=O)C)CC(CBr)Br
InChI
InChI=1S/C16H16Br2O4/c1-8-4-14(20)22-16-9(2)15(21-10(3)19)11(6-13(8)16)5-12(18)7-17/h4,6,12H,5,7H2,1-3H3
InChIKey
FCDMHZRMXOOYRQ-UHFFFAOYSA-N
Compound name
[6-(2,3-dibromopropyl)-4,8-dimethyl-2-oxochromen-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

5
Patents

429.94153 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.94881 170.3
[M+Na]+ 452.93075 180.8
[M-H]- 428.93425 178.2
[M+NH4]+ 447.97535 185.3
[M+K]+ 468.90469 167.1
[M+H-H2O]+ 412.93879 177.2
[M+HCOO]- 474.93973 183.0
[M+CH3COO]- 488.95538 224.2
[M+Na-2H]- 450.91620 173.8
[M]+ 429.94098 208.9
[M]- 429.94208 208.9
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

patents stripe