CID 2735599

1-bromo-4-pentylbenzene

Structural Information

Molecular Formula
C11H15Br
SMILES
CCCCCC1=CC=C(C=C1)Br
InChI
InChI=1S/C11H15Br/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5H2,1H3
InChIKey
SGCJPYYTVBHQGE-UHFFFAOYSA-N
Compound name
1-bromo-4-pentylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

277
Patents

226.0357 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.04298 143.9
[M+Na]+ 249.02492 154.7
[M-H]- 225.02842 150.0
[M+NH4]+ 244.06952 166.1
[M+K]+ 264.99886 143.4
[M+H-H2O]+ 209.03296 144.2
[M+HCOO]- 271.03390 165.3
[M+CH3COO]- 285.04955 188.8
[M+Na-2H]- 247.01037 151.3
[M]+ 226.03515 163.4
[M]- 226.03625 163.4
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