CID 114102

Hercules 8148-a

Structural Information

Molecular Formula
C8H17N2O4PS2
SMILES
CCOP(=S)(OCC)SC(=O)CN(C)C(=O)N
InChI
InChI=1S/C8H17N2O4PS2/c1-4-13-15(16,14-5-2)17-7(11)6-10(3)8(9)12/h4-6H2,1-3H3,(H2,9,12)
InChIKey
QWCKSCFKDOLAAG-UHFFFAOYSA-N
Compound name
S-diethoxyphosphinothioyl 2-[carbamoyl(methyl)amino]ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.03674 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.04402 162.0
[M+Na]+ 323.02596 165.4
[M-H]- 299.02946 160.8
[M+NH4]+ 318.07056 177.3
[M+K]+ 338.99990 163.8
[M+H-H2O]+ 283.03400 152.3
[M+HCOO]- 345.03494 178.8
[M+CH3COO]- 359.05059 206.8
[M+Na-2H]- 321.01141 158.4
[M]+ 300.03619 167.5
[M]- 300.03729 167.5
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.