CID 112694298

1-(bromomethyl)-2-(difluoromethoxy)-3-fluorobenzene

Structural Information

Molecular Formula
C8H6BrF3O
SMILES
C1=CC(=C(C(=C1)F)OC(F)F)CBr
InChI
InChI=1S/C8H6BrF3O/c9-4-5-2-1-3-6(10)7(5)13-8(11)12/h1-3,8H,4H2
InChIKey
PIYOQRCBSDZOEE-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-2-(difluoromethoxy)-3-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]+ 254.96269 144.8
[M+Na]+ 276.94463 157.2
[M-H]- 252.94813 147.6
[M+NH4]+ 271.98923 165.6
[M+K]+ 292.91857 146.1
[M+H-H2O]+ 236.95267 142.6
[M+HCOO]- 298.95361 163.2
[M+CH3COO]- 312.96926 191.7
[M+Na-2H]- 274.93008 149.7
[M]+ 253.95486 160.8
[M]- 253.95596 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.