CID 16089

1-bromo-2-ethylbenzene

Structural Information

Molecular Formula
C8H9Br
SMILES
CCC1=CC=CC=C1Br
InChI
InChI=1S/C8H9Br/c1-2-7-5-3-4-6-8(7)9/h3-6H,2H2,1H3
InChIKey
HVRUGFJYCAFAAN-UHFFFAOYSA-N
Compound name
1-bromo-2-ethylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

2373
Patents

183.98875 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.99603 129.8
[M+Na]+ 206.97797 141.8
[M-H]- 182.98147 136.4
[M+NH4]+ 202.02257 153.6
[M+K]+ 222.95191 131.3
[M+H-H2O]+ 166.98601 130.8
[M+HCOO]- 228.98695 152.2
[M+CH3COO]- 243.00260 180.4
[M+Na-2H]- 204.96342 138.9
[M]+ 183.98820 148.3
[M]- 183.98930 148.3
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