CID 9588369

79438-83-8

Structural Information

Molecular Formula

C₁₅H₃₀N₃O₄PS₃

SMILES

CCOP(=S)(N(C1CCCCC1)SN(C)C(=O)O/N=C(\C)/SC)OCC

InChI

InChI=1S/C15H30N3O4PS3/c1-6-20-23(24,21-7-2)18(14-11-9-8-10-12-14)26-17(4)15(19)22-16-13(3)25-5/h14H,6-12H2,1-5H3/b16-13+

InChIKey

MCWYQZGKBVKSLG-DTQAZKPQSA-N

Compound name

methyl (1E)-N-[[cyclohexyl(diethoxyphosphinothioyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 443.11362 Da
Monoisotopic Mass: 5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	444.120896	193.1
[M+Na]+	466.102838	191.0
[M-H]-	442.106344	194.8
[M+NH4]+	461.147443	203.0
[M+K]+	482.076778	188.7
[M+H-H2O]+	426.110880	181.2
[M+HCOO]-	488.111821	202.8
[M+CH3COO]-	502.127471	237.6
[M+Na-2H]-	464.088286	189.9
[M]+	443.11307142	196.5
[M]-	443.11416858	196.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.