CID 51617

72542-56-4

Structural Information

Molecular Formula
C14H28N3O4PS3
SMILES
CC(=NOC(=O)N(C)SN(C(C)(C)C)P1(=S)OCC(CO1)(C)C)SC
InChI
InChI=1S/C14H28N3O4PS3/c1-11(24-8)15-21-12(18)16(7)25-17(13(2,3)4)22(23)19-9-14(5,6)10-20-22/h9-10H2,1-8H3
InChIKey
ATEBGFOYQXZUEB-UHFFFAOYSA-N
Compound name
methyl N-[[tert-butyl-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

429.09796 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.10524 185.9
[M+Na]+ 452.08718 186.5
[M-H]- 428.09068 189.3
[M+NH4]+ 447.13178 197.9
[M+K]+ 468.06112 187.4
[M+H-H2O]+ 412.09522 177.4
[M+HCOO]- 474.09616 194.6
[M+CH3COO]- 488.11181 234.9
[M+Na-2H]- 450.07263 188.3
[M]+ 429.09741 190.6
[M]- 429.09851 190.6
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

patents stripe