CID 5096463

1-bromo-2,5-diiodo-4-methylbenzene

Structural Information

Molecular Formula
C7H5BrI2
SMILES
CC1=CC(=C(C=C1I)Br)I
InChI
InChI=1S/C7H5BrI2/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,1H3
InChIKey
WKYZAIIPNVLNLS-UHFFFAOYSA-N
Compound name
1-bromo-2,5-diiodo-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

421.76642 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.77370 143.6
[M+Na]+ 444.75564 142.1
[M-H]- 420.75914 138.5
[M+NH4]+ 439.80024 155.4
[M+K]+ 460.72958 144.1
[M+H-H2O]+ 404.76368 137.7
[M+HCOO]- 466.76462 154.7
[M+CH3COO]- 480.78027 206.5
[M+Na-2H]- 442.74109 133.9
[M]+ 421.76587 154.0
[M]- 421.76697 154.0
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