CID 3007729

56252-47-2

Structural Information

Molecular Formula
C15H27N2O3PS
SMILES
CCOP(=O)(NC(=S)NC12CC3CC(C1)CC(C3)C2)OCC
InChI
InChI=1S/C15H27N2O3PS/c1-3-19-21(18,20-4-2)17-14(22)16-15-8-11-5-12(9-15)7-13(6-11)10-15/h11-13H,3-10H2,1-2H3,(H2,16,17,18,22)
InChIKey
CVAVUZNNEOGGDW-UHFFFAOYSA-N
Compound name
1-(1-adamantyl)-3-diethoxyphosphorylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.148 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.15528 177.1
[M+Na]+ 369.13722 175.4
[M-H]- 345.14072 169.0
[M+NH4]+ 364.18182 197.2
[M+K]+ 385.11116 174.4
[M+H-H2O]+ 329.14526 169.9
[M+HCOO]- 391.14620 183.8
[M+CH3COO]- 405.16185 220.8
[M+Na-2H]- 367.12267 185.3
[M]+ 346.14745 181.8
[M]- 346.14855 181.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.