CID 43141693

1-(bromomethyl)-3-propoxybenzene

Structural Information

Molecular Formula
C10H13BrO
SMILES
CCCOC1=CC=CC(=C1)CBr
InChI
InChI=1S/C10H13BrO/c1-2-6-12-10-5-3-4-9(7-10)8-11/h3-5,7H,2,6,8H2,1H3
InChIKey
NFPORVUOPCEKIU-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-3-propoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

228.01498 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.022256 142.3
[M+Na]+ 251.004198 153.4
[M-H]- 227.007704 148.5
[M+NH4]+ 246.048803 164.3
[M+K]+ 266.978138 142.8
[M+H-H2O]+ 211.012240 142.5
[M+HCOO]- 273.013181 164.2
[M+CH3COO]- 287.028831 187.8
[M+Na-2H]- 248.989646 150.2
[M]+ 228.01443142 162.8
[M]- 228.01552858 162.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe