CID 563022

1-bromo-3-hexylbenzene

Structural Information

Molecular Formula
C12H17Br
SMILES
CCCCCCC1=CC(=CC=C1)Br
InChI
InChI=1S/C12H17Br/c1-2-3-4-5-7-11-8-6-9-12(13)10-11/h6,8-10H,2-5,7H2,1H3
InChIKey
HZUVRCRPECDFAT-UHFFFAOYSA-N
Compound name
1-bromo-3-hexylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

168
Patents

240.05136 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.058636 148.6
[M+Na]+ 263.040578 159.0
[M-H]- 239.044084 154.5
[M+NH4]+ 258.085183 170.2
[M+K]+ 279.014518 147.4
[M+H-H2O]+ 223.048620 148.7
[M+HCOO]- 285.049561 169.6
[M+CH3COO]- 299.065211 191.7
[M+Na-2H]- 261.026026 155.4
[M]+ 240.05081142 168.4
[M]- 240.05190858 168.4
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