CID 45358047

524925-11-9

Structural Information

Molecular Formula
C15H24N3O7PS2
SMILES
CCOP(=S)(OCC)OC(=O)/C(=N\OCC(=O)OC(C)(C)C)/C1=CSC(=N1)N
InChI
InChI=1S/C15H24N3O7PS2/c1-6-22-26(27,23-7-2)25-13(20)12(10-9-28-14(16)17-10)18-21-8-11(19)24-15(3,4)5/h9H,6-8H2,1-5H3,(H2,16,17)/b18-12-
InChIKey
SWFSMHJCCUPUEJ-PDGQHHTCSA-N
Compound name
diethoxyphosphinothioyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

453.0793 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.08658 198.8
[M+Na]+ 476.06852 200.8
[M-H]- 452.07202 199.5
[M+NH4]+ 471.11312 208.3
[M+K]+ 492.04246 200.2
[M+H-H2O]+ 436.07656 188.6
[M+HCOO]- 498.07750 214.4
[M+CH3COO]- 512.09315 230.8
[M+Na-2H]- 474.05397 196.5
[M]+ 453.07875 208.5
[M]- 453.07985 208.5
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

patents stripe