CID 217628

(2-amidinothioethyl) ethylphosphate

Structural Information

Molecular Formula
C5H13N2O4PS
SMILES
CCOP(=O)(O)OCCSC(=N)N
InChI
InChI=1S/C5H13N2O4PS/c1-2-10-12(8,9)11-3-4-13-5(6)7/h2-4H2,1H3,(H3,6,7)(H,8,9)
InChIKey
XCBIEFSRDPVOJD-UHFFFAOYSA-N
Compound name
2-[ethoxy(hydroxy)phosphoryl]oxyethyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.03337 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.04065 146.6
[M+Na]+ 251.02259 151.4
[M-H]- 227.02609 143.5
[M+NH4]+ 246.06719 163.7
[M+K]+ 266.99653 150.1
[M+H-H2O]+ 211.03063 138.3
[M+HCOO]- 273.03157 169.1
[M+CH3COO]- 287.04722 188.4
[M+Na-2H]- 249.00804 146.6
[M]+ 228.03282 149.0
[M]- 228.03392 149.0
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.