CID 6510020

79451-10-8

Structural Information

Molecular Formula
C12H26N3O5PS2
SMILES
CCOP(=O)(N(C(C)C)SN(C)C(=O)O/N=C(/C)\SC)OCC
InChI
InChI=1S/C12H26N3O5PS2/c1-8-18-21(17,19-9-2)15(10(3)4)23-14(6)12(16)20-13-11(5)22-7/h10H,8-9H2,1-7H3/b13-11-
InChIKey
KRZWARAFKHUJIY-QBFSEMIESA-N
Compound name
methyl (1Z)-N-[[diethoxyphosphoryl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.10516 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.11244 184.7
[M+Na]+ 410.09438 185.6
[M-H]- 386.09788 186.2
[M+NH4]+ 405.13898 225.1
[M+K]+ 426.06832 186.9
[M+H-H2O]+ 370.10242 173.5
[M+HCOO]- 432.10336 219.6
[M+CH3COO]- 446.11901 231.1
[M+Na-2H]- 408.07983 180.9
[M]+ 387.10461 195.5
[M]- 387.10571 195.5
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.