CID 108855

3-bromo-2-fluorotoluene

Structural Information

Molecular Formula
C7H6BrF
SMILES
CC1=C(C(=CC=C1)Br)F
InChI
InChI=1S/C7H6BrF/c1-5-3-2-4-6(8)7(5)9/h2-4H,1H3
InChIKey
LZVNGSFAHGKCDM-UHFFFAOYSA-N
Compound name
1-bromo-2-fluoro-3-methylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

270
Patents

187.96368 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.970956 128.2
[M+Na]+ 210.952898 141.6
[M-H]- 186.956404 134.1
[M+NH4]+ 205.997503 152.1
[M+K]+ 226.926838 130.8
[M+H-H2O]+ 170.960940 128.6
[M+HCOO]- 232.961881 149.9
[M+CH3COO]- 246.977531 181.1
[M+Na-2H]- 208.938346 136.6
[M]+ 187.96313142 145.7
[M]- 187.96422858 145.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe