CID 6509980

Brn 2308209

Structural Information

Molecular Formula
C13H26N3O4PS3
SMILES
CC(C)N(P1(=S)OCC(CO1)(C)C)SN(C)C(=O)O/N=C(/C)\SC
InChI
InChI=1S/C13H26N3O4PS3/c1-10(2)16(21(22)18-8-13(4,5)9-19-21)24-15(6)12(17)20-14-11(3)23-7/h10H,8-9H2,1-7H3/b14-11-
InChIKey
CQCSDIDXUWXZQH-KAMYIIQDSA-N
Compound name
methyl (1Z)-N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)-propan-2-ylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.0823 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.08958 181.4
[M+Na]+ 438.07152 181.9
[M-H]- 414.07502 185.0
[M+NH4]+ 433.11612 193.8
[M+K]+ 454.04546 183.0
[M+H-H2O]+ 398.07956 172.8
[M+HCOO]- 460.08050 190.5
[M+CH3COO]- 474.09615 233.3
[M+Na-2H]- 436.05697 181.9
[M]+ 415.08175 186.0
[M]- 415.08285 186.0
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.