CID 60649072

1-[5-bromo-2-(difluoromethoxy)phenyl]ethan-1-one

Structural Information

Molecular Formula
C9H7BrF2O2
SMILES
CC(=O)C1=C(C=CC(=C1)Br)OC(F)F
InChI
InChI=1S/C9H7BrF2O2/c1-5(13)7-4-6(10)2-3-8(7)14-9(11)12/h2-4,9H,1H3
InChIKey
SLMZBPBIGSVKEU-UHFFFAOYSA-N
Compound name
1-[5-bromo-2-(difluoromethoxy)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.95975 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.96703 146.8
[M+Na]+ 286.94897 158.8
[M-H]- 262.95247 151.0
[M+NH4]+ 281.99357 167.2
[M+K]+ 302.92291 148.2
[M+H-H2O]+ 246.95701 145.3
[M+HCOO]- 308.95795 165.4
[M+CH3COO]- 322.97360 193.7
[M+Na-2H]- 284.93442 150.8
[M]+ 263.95920 164.5
[M]- 263.96030 164.5
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.