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

25633
Patents

408.05725 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.064526 183.0
[M+Na]+ 431.046468 195.2
[M-H]- 407.049974 193.0
[M+NH4]+ 426.091073 198.5
[M+K]+ 447.020408 185.4
[M+H-H2O]+ 391.054510 180.8
[M+HCOO]- 453.055451 202.9
[M+CH3COO]- 467.071101 223.4
[M+Na-2H]- 429.031916 183.6
[M]+ 408.05670142 210.1
[M]- 408.05779858 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

literature stripe

Patent stripe

patents stripe