CID 137450

3-methoxyphenethyl bromide

Structural Information

Molecular Formula
C9H11BrO
SMILES
COC1=CC=CC(=C1)CCBr
InChI
InChI=1S/C9H11BrO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6H2,1H3
InChIKey
LQDHVNHVHAYANB-UHFFFAOYSA-N
Compound name
1-(2-bromoethyl)-3-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

525
Patents

213.99933 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.00661 137.6
[M+Na]+ 236.98855 149.1
[M-H]- 212.99205 144.0
[M+NH4]+ 232.03315 160.1
[M+K]+ 252.96249 138.8
[M+H-H2O]+ 196.99659 138.0
[M+HCOO]- 258.99753 159.9
[M+CH3COO]- 273.01318 185.0
[M+Na-2H]- 234.97400 146.1
[M]+ 213.99878 157.8
[M]- 213.99988 157.8
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