CID 395371

Nsc699851

Structural Information

Molecular Formula
C17H16Br2O3
SMILES
CC1=CC(=CC(=C1OC)Br)C(=O)C2=CC(=C(C(=C2)C)OC)Br
InChI
InChI=1S/C17H16Br2O3/c1-9-5-11(7-13(18)16(9)21-3)15(20)12-6-10(2)17(22-4)14(19)8-12/h5-8H,1-4H3
InChIKey
GIPSFCQIFCKVAM-UHFFFAOYSA-N
Compound name
bis(3-bromo-4-methoxy-5-methylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.94662 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.95390 169.1
[M+Na]+ 448.93584 179.9
[M-H]- 424.93934 178.5
[M+NH4]+ 443.98044 184.5
[M+K]+ 464.90978 165.1
[M+H-H2O]+ 408.94388 175.7
[M+HCOO]- 470.94482 184.0
[M+CH3COO]- 484.96047 224.6
[M+Na-2H]- 446.92129 171.4
[M]+ 425.94607 206.8
[M]- 425.94717 206.8
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.