CID 6509981

Ai3-29548

Structural Information

Molecular Formula
C11H22N3O4PS3
SMILES
CC(C)N(P1(=S)OCCCO1)SN(C)C(=O)O/N=C(/C)\SC
InChI
InChI=1S/C11H22N3O4PS3/c1-9(2)14(19(20)16-7-6-8-17-19)22-13(4)11(15)18-12-10(3)21-5/h9H,6-8H2,1-5H3/b12-10-
InChIKey
GPDLCQIVQQFXGE-BENRWUELSA-N
Compound name
methyl (1Z)-N-[methyl-[propan-2-yl-(2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.051 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.05828 179.2
[M+Na]+ 410.04022 179.4
[M-H]- 386.04372 183.1
[M+NH4]+ 405.08482 190.7
[M+K]+ 426.01416 180.1
[M+H-H2O]+ 370.04826 169.1
[M+HCOO]- 432.04920 189.2
[M+CH3COO]- 446.06485 227.0
[M+Na-2H]- 408.02567 178.3
[M]+ 387.05045 182.2
[M]- 387.05155 182.2
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.