CID 97432

Sulfone, bis(2,4-dinitrophenyl)

Structural Information

Molecular Formula
C12H6N4O10S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H6N4O10S/c17-13(18)7-1-3-11(9(5-7)15(21)22)27(25,26)12-4-2-8(14(19)20)6-10(12)16(23)24/h1-6H
InChIKey
AFGYVZLIKYTRAH-UHFFFAOYSA-N
Compound name
1-(2,4-dinitrophenyl)sulfonyl-2,4-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

17
Patents

397.98047 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.98775 196.5
[M+Na]+ 420.96969 202.2
[M-H]- 396.97319 202.1
[M+NH4]+ 416.01429 206.1
[M+K]+ 436.94363 198.9
[M+H-H2O]+ 380.97773 172.2
[M+HCOO]- 442.97867 216.2
[M+CH3COO]- 456.99432 197.5
[M+Na-2H]- 418.95514 193.2
[M]+ 397.97992 186.6
[M]- 397.98102 186.6
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