CID 44891119

3-bromo-5-fluoro-2-iodotoluene

Structural Information

Molecular Formula
C7H5BrFI
SMILES
CC1=CC(=CC(=C1I)Br)F
InChI
InChI=1S/C7H5BrFI/c1-4-2-5(9)3-6(8)7(4)10/h2-3H,1H3
InChIKey
FGWWSTPAPGETQF-UHFFFAOYSA-N
Compound name
1-bromo-5-fluoro-2-iodo-3-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

313.86035 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.86763 139.1
[M+Na]+ 336.84957 145.9
[M-H]- 312.85307 138.3
[M+NH4]+ 331.89417 157.4
[M+K]+ 352.82351 140.8
[M+H-H2O]+ 296.85761 135.6
[M+HCOO]- 358.85855 155.7
[M+CH3COO]- 372.87420 192.8
[M+Na-2H]- 334.83502 134.9
[M]+ 313.85980 153.4
[M]- 313.86090 153.4
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