CID 233200

1,6-bis(4-nitrophenoxy)hexane

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
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

literature stripe

Patent stripe

patents stripe