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
6
Annotation Hits

13
References

25421
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 183.0
[M+Na]+ 431.04647 195.2
[M-H]- 407.04997 193.0
[M+NH4]+ 426.09107 198.5
[M+K]+ 447.02041 185.4
[M+H-H2O]+ 391.05451 180.8
[M+HCOO]- 453.05545 202.9
[M+CH3COO]- 467.07110 223.4
[M+Na-2H]- 429.03192 183.6
[M]+ 408.05670 210.1
[M]- 408.05780 210.1
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.