CID 9588327

2-ethyl-4,8-dimethyl-5-oxo-6-oxa-3,9-dithia-2,4,7-triazadec-7-enoic acid propyl ester 3-oxide

Structural Information

Molecular Formula
C11H21N3O5S2
SMILES
CCCOC(=O)N(CCO)SN(C)C(=O)O/N=C(\C)/SC
InChI
InChI=1S/C11H21N3O5S2/c1-5-8-18-11(17)14(6-7-15)21-13(3)10(16)19-12-9(2)20-4/h15H,5-8H2,1-4H3/b12-9+
InChIKey
SVGBSFDVPYXLPU-FMIVXFBMSA-N
Compound name
methyl (1E)-N-[[2-hydroxyethyl(propoxycarbonyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.09225 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.09953 178.2
[M+Na]+ 362.08147 179.6
[M-H]- 338.08497 179.3
[M+NH4]+ 357.12607 191.8
[M+K]+ 378.05541 179.6
[M+H-H2O]+ 322.08951 169.4
[M+HCOO]- 384.09045 190.6
[M+CH3COO]- 398.10610 217.7
[M+Na-2H]- 360.06692 175.4
[M]+ 339.09170 186.1
[M]- 339.09280 186.1
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.