CID 12006

2,5-dibromotoluene

Structural Information

Molecular Formula
C7H6Br2
SMILES
CC1=C(C=CC(=C1)Br)Br
InChI
InChI=1S/C7H6Br2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
InChIKey
QKEZTJYRBHOKHH-UHFFFAOYSA-N
Compound name
1,4-dibromo-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

908
Patents

247.88364 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.890916 129.3
[M+Na]+ 270.872858 141.4
[M-H]- 246.876364 136.6
[M+NH4]+ 265.917463 150.5
[M+K]+ 286.846798 126.3
[M+H-H2O]+ 230.880900 138.2
[M+HCOO]- 292.881841 146.5
[M+CH3COO]- 306.897491 197.2
[M+Na-2H]- 268.858306 137.8
[M]+ 247.88309142 163.2
[M]- 247.88418858 163.2
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