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

223
Patents

251.15215 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.15943 158.7
[M+Na]+ 274.14137 171.2
[M+NH4]+ 269.18597 166.3
[M+K]+ 290.11531 166.0
[M-H]- 250.14487 161.9
[M+Na-2H]- 272.12682 164.2
[M]+ 251.15160 161.2
[M]- 251.15270 161.2
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