CID 165846638

4-[(4-{[(4-nitrophenoxy)carbonyl]oxy}butyl)disulfanyl]butyl 4-nitrophenyl carbonate

Structural Information

Molecular Formula
C22H24N2O10S2
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC(=O)OCCCCSSCCCCOC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C22H24N2O10S2/c25-21(33-19-9-5-17(6-10-19)23(27)28)31-13-1-3-15-35-36-16-4-2-14-32-22(26)34-20-11-7-18(8-12-20)24(29)30/h5-12H,1-4,13-16H2
InChIKey
YLOMNDGFMRYDTA-UHFFFAOYSA-N
Compound name
4-[4-(4-nitrophenoxy)carbonyloxybutyldisulfanyl]butyl (4-nitrophenyl) carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.0872 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.09448 226.3
[M+Na]+ 563.07642 223.2
[M-H]- 539.07992 220.1
[M+NH4]+ 558.12102 232.5
[M+K]+ 579.05036 211.1
[M+H-H2O]+ 523.08446 223.2
[M+HCOO]- 585.08540 240.3
[M+CH3COO]- 599.10105 227.0
[M+Na-2H]- 561.06187 228.8
[M]+ 540.08665 219.7
[M]- 540.08775 219.7
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.