CID 9588608

84384-90-7

Structural Information

Molecular Formula
C13H19N3O4S2
SMILES
C/C(=N\OC(=O)N(C)S(=O)OCCCC1=CN=CC=C1)/SC
InChI
InChI=1S/C13H19N3O4S2/c1-11(21-3)15-20-13(17)16(2)22(18)19-9-5-7-12-6-4-8-14-10-12/h4,6,8,10H,5,7,9H2,1-3H3/b15-11+
InChIKey
OGSIROPIBBEHOG-RVDMUPIBSA-N
Compound name
methyl (1E)-N-[methyl(3-pyridin-3-ylpropoxysulfinyl)carbamoyl]oxyethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.0817 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.08898 177.6
[M+Na]+ 368.07092 181.4
[M-H]- 344.07442 181.2
[M+NH4]+ 363.11552 190.2
[M+K]+ 384.04486 179.4
[M+H-H2O]+ 328.07896 168.5
[M+HCOO]- 390.07990 190.4
[M+CH3COO]- 404.09555 215.2
[M+Na-2H]- 366.05637 177.1
[M]+ 345.08115 184.9
[M]- 345.08225 184.9
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.