CID 270648

1,2-bis(3-nitrophenoxy)ethane

Structural Information

Molecular Formula
C14H12N2O6
SMILES
C1=CC(=CC(=C1)OCCOC2=CC=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H12N2O6/c17-15(18)11-3-1-5-13(9-11)21-7-8-22-14-6-2-4-12(10-14)16(19)20/h1-6,9-10H,7-8H2
InChIKey
GBCBXHQZIWRUCA-UHFFFAOYSA-N
Compound name
1-nitro-3-[2-(3-nitrophenoxy)ethoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

304.06955 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.076826 168.7
[M+Na]+ 327.058768 172.9
[M-H]- 303.062274 174.9
[M+NH4]+ 322.103373 180.6
[M+K]+ 343.032708 162.8
[M+H-H2O]+ 287.066810 168.7
[M+HCOO]- 349.067751 194.2
[M+CH3COO]- 363.083401 192.5
[M+Na-2H]- 325.044216 177.1
[M]+ 304.06900142 168.2
[M]- 304.07009858 168.2
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