CID 15786

1836-74-4

Structural Information

Molecular Formula
C12H8ClNO3
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H8ClNO3/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H
InChIKey
GDEZSMXXDMVYHT-UHFFFAOYSA-N
Compound name
1-(4-chlorophenoxy)-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

92
Patents

249.01927 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.026546 151.4
[M+Na]+ 272.008488 159.5
[M-H]- 248.011994 158.1
[M+NH4]+ 267.053093 168.3
[M+K]+ 287.982428 151.4
[M+H-H2O]+ 232.016530 149.5
[M+HCOO]- 294.017471 173.0
[M+CH3COO]- 308.033121 185.6
[M+Na-2H]- 269.993936 159.1
[M]+ 249.01872142 153.0
[M]- 249.01981858 153.0
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