CID 2776064

Benzyl 3-bromopropyl ether

Structural Information

Molecular Formula
C10H13BrO
SMILES
C1=CC=C(C=C1)COCCCBr
InChI
InChI=1S/C10H13BrO/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKey
PSUXTZLDBVEZTD-UHFFFAOYSA-N
Compound name
3-bromopropoxymethylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1600
Patents

228.01498 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.022256 143.0
[M+Na]+ 251.004198 153.2
[M-H]- 227.007704 148.8
[M+NH4]+ 246.048803 164.7
[M+K]+ 266.978138 142.6
[M+H-H2O]+ 211.012240 143.0
[M+HCOO]- 273.013181 164.9
[M+CH3COO]- 287.028831 186.8
[M+Na-2H]- 248.989646 151.5
[M]+ 228.01443142 163.2
[M]- 228.01552858 163.2
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