CID 132918824

1435972-52-3

Structural Information

Molecular Formula
C18H16N2O10S2
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC(=O)OCCSSCCOC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C18H16N2O10S2/c21-17(29-15-5-1-13(2-6-15)19(23)24)27-9-11-31-32-12-10-28-18(22)30-16-7-3-14(4-8-16)20(25)26/h1-8H,9-12H2
InChIKey
QTUSWJNRRLOVAI-UHFFFAOYSA-N
Compound name
2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl (4-nitrophenyl) carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

484.02463 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.03191 209.3
[M+Na]+ 507.01385 208.0
[M-H]- 483.01735 213.3
[M+NH4]+ 502.05845 217.7
[M+K]+ 522.98779 196.5
[M+H-H2O]+ 467.02189 207.0
[M+HCOO]- 529.02283 226.9
[M+CH3COO]- 543.03848 216.1
[M+Na-2H]- 504.99930 213.4
[M]+ 484.02408 211.9
[M]- 484.02518 211.9
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