CID 16218088

4-bromo-3-iodotoluene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
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 137.1
[M+Na]+ 318.85897 143.2
[M-H]- 294.86247 137.2
[M+NH4]+ 313.90357 155.9
[M+K]+ 334.83291 138.5
[M+H-H2O]+ 278.86701 134.4
[M+HCOO]- 340.86795 154.7
[M+CH3COO]- 354.88360 189.5
[M+Na-2H]- 316.84442 134.2
[M]+ 295.86920 152.2
[M]- 295.87030 152.2
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