CID 131888154

4-(4-bromo-3-((tetrahydro-2h-pyran-2-yloxy)methyl)phenoxy)benzonitrile

Structural Information

Molecular Formula
C19H18BrNO3
SMILES
C1CCOC(C1)OCC2=C(C=CC(=C2)OC3=CC=C(C=C3)C#N)Br
InChI
InChI=1S/C19H18BrNO3/c20-18-9-8-17(24-16-6-4-14(12-21)5-7-16)11-15(18)13-23-19-3-1-2-10-22-19/h4-9,11,19H,1-3,10,13H2
InChIKey
FSRXMCXXMADZQL-UHFFFAOYSA-N
Compound name
4-[4-bromo-3-(oxan-2-yloxymethyl)phenoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

387.047 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.05428 181.1
[M+Na]+ 410.03622 192.0
[M-H]- 386.03972 189.3
[M+NH4]+ 405.08082 193.1
[M+K]+ 426.01016 179.4
[M+H-H2O]+ 370.04426 172.0
[M+HCOO]- 432.04520 197.1
[M+CH3COO]- 446.06085 191.4
[M+Na-2H]- 408.02167 184.6
[M]+ 387.04645 192.6
[M]- 387.04755 192.6
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