CID 118988938

4-(4-bromo-3-formylphenoxy)benzonitrile

Structural Information

Molecular Formula
C14H8BrNO2
SMILES
C1=CC(=CC=C1C#N)OC2=CC(=C(C=C2)Br)C=O
InChI
InChI=1S/C14H8BrNO2/c15-14-6-5-13(7-11(14)9-17)18-12-3-1-10(8-16)2-4-12/h1-7,9H
InChIKey
IEHZPKWXBVTRRG-UHFFFAOYSA-N
Compound name
4-(4-bromo-3-formylphenoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

42
Patents

300.97385 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.981126 157.4
[M+Na]+ 323.963068 171.8
[M-H]- 299.966574 164.3
[M+NH4]+ 319.007673 174.3
[M+K]+ 339.937008 158.6
[M+H-H2O]+ 283.971110 149.7
[M+HCOO]- 345.972051 178.2
[M+CH3COO]- 359.987701 209.2
[M+Na-2H]- 321.948516 163.3
[M]+ 300.97330142 171.0
[M]- 300.97439858 171.0
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