CID 14221121

Benzyl 5-bromoamyl ether

Structural Information

Molecular Formula
C12H17BrO
SMILES
C1=CC=C(C=C1)COCCCCCBr
InChI
InChI=1S/C12H17BrO/c13-9-5-2-6-10-14-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2
InChIKey
HGUZJKJSYSSVLK-UHFFFAOYSA-N
Compound name
5-bromopentoxymethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

126
Patents

256.0463 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.053576 152.3
[M+Na]+ 279.035518 161.7
[M-H]- 255.039024 157.7
[M+NH4]+ 274.080123 172.9
[M+K]+ 295.009458 150.5
[M+H-H2O]+ 239.043560 151.9
[M+HCOO]- 301.044501 173.5
[M+CH3COO]- 315.060151 192.4
[M+Na-2H]- 277.020966 159.7
[M]+ 256.04575142 173.1
[M]- 256.04684858 173.1
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