CID 6451057

Metrafenone

Structural Information

Molecular Formula
C19H21BrO5
SMILES
CC1=CC(=C(C(=C1C(=O)C2=C(C=CC(=C2C)Br)OC)OC)OC)OC
InChI
InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3
InChIKey
AMSPWOYQQAWRRM-UHFFFAOYSA-N
Compound name
(3-bromo-6-methoxy-2-methylphenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

13
References

21740
Patents

408.05725 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.06453 183.2
[M+Na]+ 431.04647 188.1
[M+NH4]+ 426.09107 186.2
[M+K]+ 447.02041 187.9
[M-H]- 407.04997 184.8
[M+Na-2H]- 429.03192 185.9
[M]+ 408.05670 183.3
[M]- 408.05780 183.3
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