CID 458171

1-[m-(allyl-oxy)phenoxy]-3-[m-(3-bromopropoxy)phenoxy]propane

Structural Information

Molecular Formula
C21H25BrO4
SMILES
C=CCOC1=CC=CC(=C1)OCCCOC2=CC(=CC=C2)OCCCBr
InChI
InChI=1S/C21H25BrO4/c1-2-12-23-18-7-3-9-20(16-18)25-14-6-15-26-21-10-4-8-19(17-21)24-13-5-11-22/h2-4,7-10,16-17H,1,5-6,11-15H2
InChIKey
WFSSACLATZVWFH-UHFFFAOYSA-N
Compound name
1-(3-bromopropoxy)-3-[3-(3-prop-2-enoxyphenoxy)propoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.09363 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.10091 193.1
[M+Na]+ 443.08285 200.9
[M-H]- 419.08635 200.7
[M+NH4]+ 438.12745 206.8
[M+K]+ 459.05679 189.0
[M+H-H2O]+ 403.09089 189.9
[M+HCOO]- 465.09183 213.2
[M+CH3COO]- 479.10748 220.1
[M+Na-2H]- 441.06830 196.5
[M]+ 420.09308 218.2
[M]- 420.09418 218.2
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

No patent data available for this compound.