CID 6481348

1-nitro-4-[[4-[4-[(4-nitrophenyl)methoxy]phenyl]sulfonylphenoxy]methyl]benzene

Structural Information

Molecular Formula
C26H20N2O8S
SMILES
C1=CC(=CC=C1COC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C26H20N2O8S/c29-27(30)21-5-1-19(2-6-21)17-35-23-9-13-25(14-10-23)37(33,34)26-15-11-24(12-16-26)36-18-20-3-7-22(8-4-20)28(31)32/h1-16H,17-18H2
InChIKey
FPUDUHPIJMCJAA-UHFFFAOYSA-N
Compound name
1-nitro-4-[[4-[4-[(4-nitrophenyl)methoxy]phenyl]sulfonylphenoxy]methyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.09406 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.10134 224.0
[M+Na]+ 543.08328 224.4
[M-H]- 519.08678 235.0
[M+NH4]+ 538.12788 225.7
[M+K]+ 559.05722 211.8
[M+H-H2O]+ 503.09132 219.4
[M+HCOO]- 565.09226 240.9
[M+CH3COO]- 579.10791 228.0
[M+Na-2H]- 541.06873 231.1
[M]+ 520.09351 223.5
[M]- 520.09461 223.5
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

No patent data available for this compound.