CID 6507098

Dpx 4710

Structural Information

Molecular Formula
C12H26N3O4PS3
SMILES
CCOP(=S)(N(C(C)C)SN(C)C(=O)O/N=C(/C)\SC)OCC
InChI
InChI=1S/C12H26N3O4PS3/c1-8-17-20(21,18-9-2)15(10(3)4)23-14(6)12(16)19-13-11(5)22-7/h10H,8-9H2,1-7H3/b13-11-
InChIKey
LUUBXWVNTJZJPR-QBFSEMIESA-N
Compound name
methyl (1Z)-N-[[diethoxyphosphinothioyl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.0823 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.08958 185.7
[M+Na]+ 426.07152 185.8
[M-H]- 402.07502 185.8
[M+NH4]+ 421.11612 197.4
[M+K]+ 442.04546 184.0
[M+H-H2O]+ 386.07956 173.8
[M+HCOO]- 448.08050 197.1
[M+CH3COO]- 462.09615 233.1
[M+Na-2H]- 424.05697 181.7
[M]+ 403.08175 193.4
[M]- 403.08285 193.4
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.