CID 2735573

206559-43-5

Structural Information

Molecular Formula
C8H8BrI
SMILES
CC1=CC(=CC(=C1I)C)Br
InChI
InChI=1S/C8H8BrI/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,1-2H3
InChIKey
BSIRLLZFIVAHES-UHFFFAOYSA-N
Compound name
5-bromo-2-iodo-1,3-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

230
Patents

309.8854 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.89268 140.5
[M+Na]+ 332.87462 147.0
[M-H]- 308.87812 140.8
[M+NH4]+ 327.91922 159.1
[M+K]+ 348.84856 142.0
[M+H-H2O]+ 292.88266 137.7
[M+HCOO]- 354.88360 157.7
[M+CH3COO]- 368.89925 193.1
[M+Na-2H]- 330.86007 136.5
[M]+ 309.88485 156.2
[M]- 309.88595 156.2
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