CID 4154718

1,6-bis(3-nitrophenoxy)hexane

Structural Information

Molecular Formula
C18H20N2O6
SMILES
C1=CC(=CC(=C1)OCCCCCCOC2=CC=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H20N2O6/c21-19(22)15-7-5-9-17(13-15)25-11-3-1-2-4-12-26-18-10-6-8-16(14-18)20(23)24/h5-10,13-14H,1-4,11-12H2
InChIKey
KFTGSVDTJQVUSL-UHFFFAOYSA-N
Compound name
1-nitro-3-[6-(3-nitrophenoxy)hexoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.13214 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.139416 188.0
[M+Na]+ 383.121358 190.4
[M-H]- 359.124864 193.5
[M+NH4]+ 378.165963 197.6
[M+K]+ 399.095298 179.5
[M+H-H2O]+ 343.129400 187.1
[M+HCOO]- 405.130341 212.0
[M+CH3COO]- 419.145991 204.3
[M+Na-2H]- 381.106806 194.3
[M]+ 360.13159142 188.7
[M]- 360.13268858 188.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe