CID 131267563

5-bromo-2-(bromomethyl)-1-fluoro-3-methylbenzene

Structural Information

Molecular Formula
C8H7Br2F
SMILES
CC1=CC(=CC(=C1CBr)F)Br
InChI
InChI=1S/C8H7Br2F/c1-5-2-6(10)3-8(11)7(5)4-9/h2-3H,4H2,1H3
InChIKey
FHJFZBPJPVBMIZ-UHFFFAOYSA-N
Compound name
5-bromo-2-(bromomethyl)-1-fluoro-3-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

279.88986 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.897136 137.3
[M+Na]+ 302.879078 149.7
[M-H]- 278.882584 143.6
[M+NH4]+ 297.923683 157.6
[M+K]+ 318.853018 134.0
[M+H-H2O]+ 262.887120 145.2
[M+HCOO]- 324.888061 153.3
[M+CH3COO]- 338.903711 202.4
[M+Na-2H]- 300.864526 144.1
[M]+ 279.88931142 170.7
[M]- 279.89040858 170.7
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