CID 4532741

4-(n-(2,4,6-trinitrophenyl)amino)phenyl sulfone

Structural Information

Molecular Formula
C24H14N8O14S
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)C3=CC=C(C=C3)NC4=C(C=C(C=C4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C24H14N8O14S/c33-27(34)15-9-19(29(37)38)23(20(10-15)30(39)40)25-13-1-5-17(6-2-13)47(45,46)18-7-3-14(4-8-18)26-24-21(31(41)42)11-16(28(35)36)12-22(24)32(43)44/h1-12,25-26H
InChIKey
UVKHBEXPZGDPBX-UHFFFAOYSA-N
Compound name
2,4,6-trinitro-N-[4-[4-(2,4,6-trinitroanilino)phenyl]sulfonylphenyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.03503 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.04231 233.7
[M+Na]+ 693.02425 234.3
[M-H]- 669.02775 233.7
[M+NH4]+ 688.06885 234.2
[M+K]+ 708.99819 235.0
[M+H-H2O]+ 653.03229 233.8
[M+HCOO]- 715.03323 235.3
[M+CH3COO]- 729.04888 233.8
[M+Na-2H]- 691.00970 236.2
[M]+ 670.03448 234.1
[M]- 670.03558 234.1
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.