CID 22240406

85510-81-2

Structural Information

Molecular Formula
C7H5BrFI
SMILES
C1=CC(=C(C=C1I)F)CBr
InChI
InChI=1S/C7H5BrFI/c8-4-5-1-2-6(10)3-7(5)9/h1-3H,4H2
InChIKey
VDARUWWMXLYABC-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-2-fluoro-4-iodobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

210
Patents

313.86035 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.86763 140.5
[M+Na]+ 336.84957 146.6
[M-H]- 312.85307 139.4
[M+NH4]+ 331.89417 158.6
[M+K]+ 352.82351 141.4
[M+H-H2O]+ 296.85761 136.9
[M+HCOO]- 358.85855 157.1
[M+CH3COO]- 372.87420 191.8
[M+Na-2H]- 334.83502 136.9
[M]+ 313.85980 154.6
[M]- 313.86090 154.6
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