CID 9588593

81877-64-7

Structural Information

Molecular Formula
C16H28N4O9S4
SMILES
C/C(=N/OC(=O)OS(=O)N(C)CC(COCC=C)N(C)S(=O)OC(=O)O/N=C(/C)\SC)/SC
InChI
InChI=1S/C16H28N4O9S4/c1-8-9-25-11-14(20(5)33(24)29-16(22)27-18-13(3)31-7)10-19(4)32(23)28-15(21)26-17-12(2)30-6/h8,14H,1,9-11H2,2-7H3/b17-12-,18-13-
InChIKey
IBUQWJWERLQFLH-MZGHLJKDSA-N
Compound name
methyl (1Z)-N-[methyl-[2-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonyloxysulfinylamino]-3-prop-2-enoxypropyl]sulfinamoyl]oxycarbonyloxyethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.0739 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.08118 209.3
[M+Na]+ 571.06312 275.7
[M+NH4]+ 566.10772 270.3
[M+K]+ 587.03706 264.8
[M-H]- 547.06662 266.0
[M+Na-2H]- 569.04857 205.8
[M]+ 548.07335 264.3
[M]- 548.07445 264.3
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.