CID 46737679

1017779-42-8

Structural Information

Molecular Formula
C8H6BrF3O
SMILES
C1=CC(=C(C=C1F)OC(F)F)CBr
InChI
InChI=1S/C8H6BrF3O/c9-4-5-1-2-6(10)3-7(5)13-8(11)12/h1-3,8H,4H2
InChIKey
IGODPIYHAUGSCK-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.95541 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.962686 144.8
[M+Na]+ 276.944628 157.2
[M-H]- 252.948134 147.6
[M+NH4]+ 271.989233 165.6
[M+K]+ 292.918568 146.1
[M+H-H2O]+ 236.952670 142.6
[M+HCOO]- 298.953611 163.2
[M+CH3COO]- 312.969261 191.7
[M+Na-2H]- 274.930076 149.7
[M]+ 253.95486142 160.8
[M]- 253.95595858 160.8
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.