CID 50998158

888214-21-9

Structural Information

Molecular Formula
C7H6BrI
SMILES
CC1=C(C(=CC=C1)I)Br
InChI
InChI=1S/C7H6BrI/c1-5-3-2-4-6(9)7(5)8/h2-4H,1H3
InChIKey
KEGQEFDADWTVBG-UHFFFAOYSA-N
Compound name
2-bromo-1-iodo-3-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

295.86975 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.87703 136.8
[M+Na]+ 318.85897 135.7
[M+NH4]+ 313.90357 139.4
[M+K]+ 334.83291 137.3
[M-H]- 294.86247 133.1
[M+Na-2H]- 316.84442 131.1
[M]+ 295.86920 133.7
[M]- 295.87030 133.7
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