CID 606604

1,4-bis(4-nitrophenoxy)butane

Structural Information

Molecular Formula
C16H16N2O6
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OCCCCOC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H16N2O6/c19-17(20)13-3-7-15(8-4-13)23-11-1-2-12-24-16-9-5-14(6-10-16)18(21)22/h3-10H,1-2,11-12H2
InChIKey
KYECJWDYCBVFHN-UHFFFAOYSA-N
Compound name
1-nitro-4-[4-(4-nitrophenoxy)butoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

332.10083 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.10811 177.7
[M+Na]+ 355.09005 191.5
[M+NH4]+ 350.13465 184.1
[M+K]+ 371.06399 193.5
[M-H]- 331.09355 183.5
[M+Na-2H]- 353.07550 184.4
[M]+ 332.10028 181.0
[M]- 332.10138 181.0
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