CID 2748735

54533-65-2

Structural Information

Molecular Formula
C16H16N2O7
SMILES
C1=CC=C(C(=C1)[N+](=O)[O-])OCCOCCOC2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C16H16N2O7/c19-17(20)13-5-1-3-7-15(13)24-11-9-23-10-12-25-16-8-4-2-6-14(16)18(21)22/h1-8H,9-12H2
InChIKey
LXYSDLCOBFQJMX-UHFFFAOYSA-N
Compound name
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

348.09576 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.10304 181.0
[M+Na]+ 371.08498 184.0
[M-H]- 347.08848 186.9
[M+NH4]+ 366.12958 191.0
[M+K]+ 387.05892 174.1
[M+H-H2O]+ 331.09302 180.3
[M+HCOO]- 393.09396 205.9
[M+CH3COO]- 407.10961 200.4
[M+Na-2H]- 369.07043 188.7
[M]+ 348.09521 182.3
[M]- 348.09631 182.3
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