CID 3016050

39145-47-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

162
Patents

249.01927 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.02655 151.4
[M+Na]+ 272.00849 159.5
[M-H]- 248.01199 158.1
[M+NH4]+ 267.05309 168.3
[M+K]+ 287.98243 151.4
[M+H-H2O]+ 232.01653 149.5
[M+HCOO]- 294.01747 173.0
[M+CH3COO]- 308.03312 185.6
[M+Na-2H]- 269.99394 159.1
[M]+ 249.01872 153.0
[M]- 249.01982 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