CID 12170046

2-bromo-1-(2,4,5-trimethoxyphenyl)ethan-1-one

Structural Information

Molecular Formula
C11H13BrO4
SMILES
COC1=CC(=C(C=C1C(=O)CBr)OC)OC
InChI
InChI=1S/C11H13BrO4/c1-14-9-5-11(16-3)10(15-2)4-7(9)8(13)6-12/h4-5H,6H2,1-3H3
InChIKey
ZMASWKNQLBETOF-UHFFFAOYSA-N
Compound name
2-bromo-1-(2,4,5-trimethoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

287.99973 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.00701 152.0
[M+Na]+ 310.98895 163.9
[M-H]- 286.99245 158.6
[M+NH4]+ 306.03355 171.8
[M+K]+ 326.96289 154.4
[M+H-H2O]+ 270.99699 151.5
[M+HCOO]- 332.99793 173.2
[M+CH3COO]- 347.01358 198.4
[M+Na-2H]- 308.97440 157.0
[M]+ 287.99918 176.3
[M]- 288.00028 176.3
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