CID 242757

1-[(4-bromophenoxy)methyl]-4-nitrobenzene

Structural Information

Molecular Formula
C13H10BrNO3
SMILES
C1=CC(=CC=C1COC2=CC=C(C=C2)Br)[N+](=O)[O-]
InChI
InChI=1S/C13H10BrNO3/c14-11-3-7-13(8-4-11)18-9-10-1-5-12(6-2-10)15(16)17/h1-8H,9H2
InChIKey
DNUWJQWWGBYZDF-UHFFFAOYSA-N
Compound name
1-[(4-bromophenoxy)methyl]-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

306.9844 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.991676 161.4
[M+Na]+ 329.973618 171.2
[M-H]- 305.977124 170.6
[M+NH4]+ 325.018223 179.0
[M+K]+ 345.947558 156.4
[M+H-H2O]+ 289.981660 164.0
[M+HCOO]- 351.982601 184.5
[M+CH3COO]- 365.998251 194.6
[M+Na-2H]- 327.959066 169.8
[M]+ 306.98385142 180.4
[M]- 306.98494858 180.4
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

patents stripe