CID 87696466

1-(bromomethyl)-2,4,5-trifluoro-3-methoxybenzene

Structural Information

Molecular Formula
C8H6BrF3O
SMILES
COC1=C(C(=CC(=C1F)F)CBr)F
InChI
InChI=1S/C8H6BrF3O/c1-13-8-6(11)4(3-9)2-5(10)7(8)12/h2H,3H2,1H3
InChIKey
AWHVEXXSURGJNO-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-2,4,5-trifluoro-3-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

253.95541 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.962686 142.7
[M+Na]+ 276.944628 157.1
[M-H]- 252.948134 146.2
[M+NH4]+ 271.989233 164.2
[M+K]+ 292.918568 145.7
[M+H-H2O]+ 236.952670 140.8
[M+HCOO]- 298.953611 162.0
[M+CH3COO]- 312.969261 193.1
[M+Na-2H]- 274.930076 147.6
[M]+ 253.95486142 160.0
[M]- 253.95595858 160.0
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

patents stripe