CID 3057427

Phosphonic acid, 2-mercaptoethyl-, diethyl ester anhydrosulfide with 2-thiopseudourea hydrobromide

Structural Information

Molecular Formula
C7H17N2O3PS2
SMILES
CCOP(=O)(CCSSC(=N)N)OCC
InChI
InChI=1S/C7H17N2O3PS2/c1-3-11-13(10,12-4-2)5-6-14-15-7(8)9/h3-6H2,1-2H3,(H3,8,9)
InChIKey
QAPGKRDFJGWHDO-UHFFFAOYSA-N
Compound name
2-diethoxyphosphorylethylsulfanyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.0418 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.04908 155.3
[M+Na]+ 295.03102 159.2
[M-H]- 271.03452 152.7
[M+NH4]+ 290.07562 171.3
[M+K]+ 311.00496 155.9
[M+H-H2O]+ 255.03906 145.9
[M+HCOO]- 317.04000 172.6
[M+CH3COO]- 331.05565 199.3
[M+Na-2H]- 293.01647 153.1
[M]+ 272.04125 159.1
[M]- 272.04235 159.1
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.