CID 11121

2,5-dimethylbromobenzene

Structural Information

Molecular Formula
C8H9Br
SMILES
CC1=CC(=C(C=C1)C)Br
InChI
InChI=1S/C8H9Br/c1-6-3-4-7(2)8(9)5-6/h3-5H,1-2H3
InChIKey
QXISTPDUYKNPLU-UHFFFAOYSA-N
Compound name
2-bromo-1,4-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

1728
Patents

183.98875 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.99603 128.9
[M+Na]+ 206.97797 141.8
[M-H]- 182.98147 135.9
[M+NH4]+ 202.02257 153.0
[M+K]+ 222.95191 131.3
[M+H-H2O]+ 166.98601 130.0
[M+HCOO]- 228.98695 151.3
[M+CH3COO]- 243.00260 181.4
[M+Na-2H]- 204.96342 137.4
[M]+ 183.98820 147.8
[M]- 183.98930 147.8
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