CID 19783296

1-(4-bromobutyl)-3-chlorobenzene

Structural Information

Molecular Formula
C10H12BrCl
SMILES
C1=CC(=CC(=C1)Cl)CCCCBr
InChI
InChI=1S/C10H12BrCl/c11-7-2-1-4-9-5-3-6-10(12)8-9/h3,5-6,8H,1-2,4,7H2
InChIKey
KXBDBMKKJBOFOF-UHFFFAOYSA-N
Compound name
1-(4-bromobutyl)-3-chlorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

245.9811 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.98838 144.5
[M+Na]+ 268.97032 156.7
[M-H]- 244.97382 150.5
[M+NH4]+ 264.01492 166.7
[M+K]+ 284.94426 143.5
[M+H-H2O]+ 228.97836 145.7
[M+HCOO]- 290.97930 161.8
[M+CH3COO]- 304.99495 189.6
[M+Na-2H]- 266.95577 152.1
[M]+ 245.98055 165.5
[M]- 245.98165 165.5
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