CID 11454

(1-bromoethyl)benzene

Structural Information

Molecular Formula
C8H9Br
SMILES
CC(C1=CC=CC=C1)Br
InChI
InChI=1S/C8H9Br/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3
InChIKey
CRRUGYDDEMGVDY-UHFFFAOYSA-N
Compound name
1-bromoethylbenzene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

7
References

8030
Patents

183.98875 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.99603 131.3
[M+Na]+ 206.97797 142.2
[M-H]- 182.98147 137.7
[M+NH4]+ 202.02257 154.7
[M+K]+ 222.95191 132.0
[M+H-H2O]+ 166.98601 132.1
[M+HCOO]- 228.98695 152.7
[M+CH3COO]- 243.00260 180.1
[M+Na-2H]- 204.96342 139.8
[M]+ 183.98820 148.9
[M]- 183.98930 148.9
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