CID 301232

3950-58-1

Structural Information

Molecular Formula
C24H14N4O12S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)S(=O)(=O)C3=CC(=C(C=C3)OC4=CC=C(C=C4)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C24H14N4O12S/c29-25(30)15-1-5-17(6-2-15)39-23-11-9-19(13-21(23)27(33)34)41(37,38)20-10-12-24(22(14-20)28(35)36)40-18-7-3-16(4-8-18)26(31)32/h1-14H
InChIKey
VSAVCOJRHGXMCL-UHFFFAOYSA-N
Compound name
2-nitro-4-[3-nitro-4-(4-nitrophenoxy)phenyl]sulfonyl-1-(4-nitrophenoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.0329 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.04018 215.3
[M+Na]+ 605.02212 222.4
[M-H]- 581.02562 221.5
[M+NH4]+ 600.06672 226.4
[M+K]+ 620.99606 217.1
[M+H-H2O]+ 565.03016 193.8
[M+HCOO]- 627.03110 238.9
[M+CH3COO]- 641.04675 227.2
[M+Na-2H]- 603.00757 230.3
[M]+ 582.03235 204.7
[M]- 582.03345 204.7
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

No patent data available for this compound.