CID 136357

5-bromo-m-xylene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2430
Patents

183.98875 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.996026 128.9
[M+Na]+ 206.977968 141.8
[M-H]- 182.981474 135.9
[M+NH4]+ 202.022573 153.0
[M+K]+ 222.951908 131.3
[M+H-H2O]+ 166.986010 130.0
[M+HCOO]- 228.986951 151.3
[M+CH3COO]- 243.002601 181.4
[M+Na-2H]- 204.963416 137.4
[M]+ 183.98820142 147.8
[M]- 183.98929858 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