CID 93397

Dpx 6099

Structural Information

Molecular Formula
C12H22N4O4S4
SMILES
CC(=NOC(=O)N(C)SCCSN(C)C(=O)ON=C(C)SC)SC
InChI
InChI=1S/C12H22N4O4S4/c1-9(21-5)13-19-11(17)15(3)23-7-8-24-16(4)12(18)20-14-10(2)22-6/h7-8H2,1-6H3
InChIKey
PDGPJACCIICSLR-UHFFFAOYSA-N
Compound name
methyl N-[methyl-[2-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylethylsulfanyl]carbamoyl]oxyethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.0524 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.05968 196.1
[M+Na]+ 437.04162 195.4
[M-H]- 413.04512 196.3
[M+NH4]+ 432.08622 205.8
[M+K]+ 453.01556 190.1
[M+H-H2O]+ 397.04966 185.3
[M+HCOO]- 459.05060 196.6
[M+CH3COO]- 473.06625 235.1
[M+Na-2H]- 435.02707 194.2
[M]+ 414.05185 199.9
[M]- 414.05295 199.9
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.