CID 142677

4-nitrophenyl octyl ether

Structural Information

Molecular Formula
C14H21NO3
SMILES
CCCCCCCCOC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C14H21NO3/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11H,2-7,12H2,1H3
InChIKey
WTTNDGCMXADGCJ-UHFFFAOYSA-N
Compound name
1-nitro-4-octoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

261
Patents

251.15215 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.159426 161.3
[M+Na]+ 274.141368 166.3
[M-H]- 250.144874 164.2
[M+NH4]+ 269.185973 177.8
[M+K]+ 290.115308 159.9
[M+H-H2O]+ 234.149410 158.9
[M+HCOO]- 296.150351 185.6
[M+CH3COO]- 310.166001 191.1
[M+Na-2H]- 272.126816 166.8
[M]+ 251.15160142 163.7
[M]- 251.15269858 163.7
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