CID 85996911

1,3-dibromo-5-hexylbenzene

Structural Information

Molecular Formula
C12H16Br2
SMILES
CCCCCCC1=CC(=CC(=C1)Br)Br
InChI
InChI=1S/C12H16Br2/c1-2-3-4-5-6-10-7-11(13)9-12(14)8-10/h7-9H,2-6H2,1H3
InChIKey
LAKHKLCGQAELGL-UHFFFAOYSA-N
Compound name
1,3-dibromo-5-hexylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

317.96188 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.96916 150.2
[M+Na]+ 340.95110 160.5
[M-H]- 316.95460 156.7
[M+NH4]+ 335.99570 169.2
[M+K]+ 356.92504 144.5
[M+H-H2O]+ 300.95914 158.1
[M+HCOO]- 362.96008 166.0
[M+CH3COO]- 376.97573 208.6
[M+Na-2H]- 338.93655 156.2
[M]+ 317.96133 185.4
[M]- 317.96243 185.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe