CID 9588607

Methyl n-(((methyl((2-(2-pyridinyl)ethoxy)sulfinyl)amino)carbonyl)oxy)ethanimidothioate

Structural Information

Molecular Formula
C12H17N3O4S2
SMILES
C/C(=N\OC(=O)N(C)S(=O)OCCC1=CC=CC=N1)/SC
InChI
InChI=1S/C12H17N3O4S2/c1-10(20-3)14-19-12(16)15(2)21(17)18-9-7-11-6-4-5-8-13-11/h4-6,8H,7,9H2,1-3H3/b14-10+
InChIKey
IFFBRBZYDGBFLK-GXDHUFHOSA-N
Compound name
methyl (1E)-N-[methyl(2-pyridin-2-ylethoxysulfinyl)carbamoyl]oxyethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.06604 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.07332 173.4
[M+Na]+ 354.05526 177.7
[M-H]- 330.05876 177.2
[M+NH4]+ 349.09986 186.6
[M+K]+ 370.02920 175.8
[M+H-H2O]+ 314.06330 164.5
[M+HCOO]- 376.06424 186.5
[M+CH3COO]- 390.07989 212.3
[M+Na-2H]- 352.04071 173.3
[M]+ 331.06549 180.4
[M]- 331.06659 180.4
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.