CID 321613

Nsc273901

Structural Information

Molecular Formula
C16H18N4O8S4
SMILES
C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)NCCSSCCNS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H18N4O8S4/c21-19(22)13-1-5-15(6-2-13)31(25,26)17-9-11-29-30-12-10-18-32(27,28)16-7-3-14(4-8-16)20(23)24/h1-8,17-18H,9-12H2
InChIKey
PJCRDCIKCBUEAW-UHFFFAOYSA-N
Compound name
4-nitro-N-[2-[2-[(4-nitrophenyl)sulfonylamino]ethyldisulfanyl]ethyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.00073 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.00801 211.2
[M+Na]+ 544.98995 208.0
[M-H]- 520.99345 211.2
[M+NH4]+ 540.03455 211.4
[M+K]+ 560.96389 189.2
[M+H-H2O]+ 504.99799 207.6
[M+HCOO]- 566.99893 212.2
[M+CH3COO]- 581.01458 224.6
[M+Na-2H]- 542.97540 224.0
[M]+ 522.00018 202.6
[M]- 522.00128 202.6
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.